Compounds > r 82150
Page last updated: 2024-11-10

r 82150

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Description

R 82150: structure given in first source; inhibits HIV-1 replication [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

Cross-References

ID SourceID
PubMed CID3000236
CHEMBL ID46961
SCHEMBL ID599870
MeSH IDM0173385

Synonyms (23)

Synonym
nsc-633810
(+)-s-4,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1h)-thione
tibo r82150
s-(+)-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1h)-thione
126320-77-2
r82150
nsc633810
r 82150
tibo-r82150
methyl(3-methylbut-2-enyl)[?]thione
r-82150
CHEMBL46961 ,
(+)-(5s)-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo(4,5,1jk)(1,4)benzodiazepin-2(1h)-thione
imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1h)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (s)-
SCHEMBL599870
bdbm1433
4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepine-2(1h)-thione
(11s)-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene-2-thione
DTXSID60155141
(11s)-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
(s)-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulene-1(2h)-thione
imidazo[4,5,1-jk][1,4]benzodiazepine-2(1h)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-, (5s)-
AKOS040747337
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Protein Targets (1)

Inhibition Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Reverse transcriptase/RNaseH Human immunodeficiency virus 1IC50 (µMol)8.89740.00011.076810.0000AID197784; AID197948; AID198261; AID198396; AID199521
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Activation Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Reverse transcriptase/RNaseH Human immunodeficiency virus 1EC50 (µMol)0.04400.00040.61539.7000AID199989
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Other Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Reverse transcriptase/RNaseH Human immunodeficiency virus 1Activity0.04400.00091.30738.0000AID199980; AID199983
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (25)

Assay IDTitleYearJournalArticle
AID105000Inhibitory concentration which prevents the spread of HIV-1 IIIB infection in MT2 T-lymphoid cells1993Journal of medicinal chemistry, Aug-20, Volume: 36, Issue:17
Selective non-nucleoside HIV-1 reverse transcriptase inhibitors. New 2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-ones and related compounds with anti-HIV-1 activity.
AID477349Antiviral activity against HIV1 infected in human MT4 cells assessed as protection against virus-induced cytopathic effect2010European journal of medicinal chemistry, Apr, Volume: 45, Issue:4
Support vector machines: development of QSAR models for predicting anti-HIV-1 activity of TIBO derivatives.
AID106967Concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cells by 50%1992Journal of medicinal chemistry, Aug-07, Volume: 35, Issue:16
TSAO analogues. Stereospecific synthesis and anti-HIV-1 activity of 1-[2',5'-bis-O-(tert-butyldimethylsilyl)-beta-D-ribofuranosyl]-3'-spiro -5''- (4''-amino-1'',2''-oxathiole 2'',2''-dioxide) pyrimidine and pyrimidine-modified nucleosides.
AID104602Concentration which inhibited >95% spread of HIV-1 strain IIIb infection in susceptible MT-4 cell culture1991Journal of medicinal chemistry, Sep, Volume: 34, Issue:9
2-Pyridinone derivatives: a new class of nonnucleoside, HIV-1-specific reverse transcriptase inhibitors.
AID701103Selectivity index, ratio of cytotoxic concentration for human MT4 cells to IC50 for HIV1 3B2012Journal of medicinal chemistry, Apr-26, Volume: 55, Issue:8
Strategies for the design of HIV-1 non-nucleoside reverse transcriptase inhibitors: lessons from the development of seven representative paradigms.
AID106777Compound was evaluated for antiviral activity in MT-4 cells. Cell culture inhibitor concentration (CIC95) is defined as concentration which inhibited >95% the spread of HIV-1 IIIb infection in susceptible cell culture1992Journal of medicinal chemistry, Oct-16, Volume: 35, Issue:21
Synthesis and evaluation of 2-pyridinone derivatives as HIV-1-specific reverse transcriptase inhibitors. 2. Analogues of 3-aminopyridin-2(1H)-one.
AID106035Effective concentration of compound required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1 number of experiments = 71995Journal of medicinal chemistry, Mar-03, Volume: 38, Issue:5
Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo [4,5,1-jk][1,4]benzodiazepin-2(1H)-one (TIBO) derivatives. 3.
AID197948In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer1993Journal of medicinal chemistry, Jan-22, Volume: 36, Issue:2
Synthesis and evaluation of 2-pyridinone derivatives as specific HIV-1 reverse transcriptase inhibitors. 3. Pyridyl and phenyl analogs of 3-aminopyridin-2(1H)-one.
AID701105Antiviral activity against HIV1 3B infected in MT4 cells2012Journal of medicinal chemistry, Apr-26, Volume: 55, Issue:8
Strategies for the design of HIV-1 non-nucleoside reverse transcriptase inhibitors: lessons from the development of seven representative paradigms.
AID199989Effective concentration against HIV-1 reverse transcriptase1999Journal of medicinal chemistry, Mar-11, Volume: 42, Issue:5
Prediction of the binding free energies of new TIBO-like HIV-1 reverse transcriptase inhibitors using a combination of PROFEC, PB/SA, CMC/MD, and free energy calculations.
AID477005Inhibition of HIV reverse transcriptase2010European journal of medicinal chemistry, Apr, Volume: 45, Issue:4
MIA-QSAR coupled to principal component analysis-adaptive neuro-fuzzy inference systems (PCA-ANFIS) for the modeling of the anti-HIV reverse transcriptase activities of TIBO derivatives.
AID198261Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase1996Journal of medicinal chemistry, May-24, Volume: 39, Issue:11
Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition.
AID106774Cell culture inhibitory concentration against spread of HIV-I infection in MT-4 cells was determined1993Journal of medicinal chemistry, Jan-22, Volume: 36, Issue:2
Synthesis and evaluation of 2-pyridinone derivatives as specific HIV-1 reverse transcriptase inhibitors. 3. Pyridyl and phenyl analogs of 3-aminopyridin-2(1H)-one.
AID199983Inhibition of HIV-1 reverse transcriptase.2003Journal of medicinal chemistry, May-08, Volume: 46, Issue:10
Molecular modeling calculations of HIV-1 reverse transcriptase nonnucleoside inhibitors: correlation of binding energy with biological activity for novel 2-aryl-substituted benzimidazole analogues.
AID81255Concentration required to inhibit HIV-1 induced cytopathicity in human MT-4 lymphocyte cells.1992Journal of medicinal chemistry, Jul-24, Volume: 35, Issue:15
3'-Spiro nucleosides, a new class of specific human immunodeficiency virus type 1 inhibitors: synthesis and antiviral activity of [2'-5'-bis-O-(tert-butyldimethylsilyl)-beta-D-xylo- and -ribofuranose]-3'-spiro-5"-[4"-amino-1",2"-oxathiole 2",2"-dioxide] (
AID106589Concentration required to reduce human MT-4 cell viability by 50%.1992Journal of medicinal chemistry, Jul-24, Volume: 35, Issue:15
3'-Spiro nucleosides, a new class of specific human immunodeficiency virus type 1 inhibitors: synthesis and antiviral activity of [2'-5'-bis-O-(tert-butyldimethylsilyl)-beta-D-xylo- and -ribofuranose]-3'-spiro-5"-[4"-amino-1",2"-oxathiole 2",2"-dioxide] (
AID235889Ratio of effective concentration to that of cytotoxic concentration against HIV-1 induced cytopathogenicity in MT-4 cells1992Journal of medicinal chemistry, Jul-24, Volume: 35, Issue:15
3'-Spiro nucleosides, a new class of specific human immunodeficiency virus type 1 inhibitors: synthesis and antiviral activity of [2'-5'-bis-O-(tert-butyldimethylsilyl)-beta-D-xylo- and -ribofuranose]-3'-spiro-5"-[4"-amino-1",2"-oxathiole 2",2"-dioxide] (
AID197784Inhibition of HIV-1 reverse transcriptase.1998Journal of medicinal chemistry, Dec-17, Volume: 41, Issue:26
Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method.
AID232779Selectivity index was defined as the ratio of CC50 to EC501992Journal of medicinal chemistry, Aug-07, Volume: 35, Issue:16
TSAO analogues. Stereospecific synthesis and anti-HIV-1 activity of 1-[2',5'-bis-O-(tert-butyldimethylsilyl)-beta-D-ribofuranosyl]-3'-spiro -5''- (4''-amino-1'',2''-oxathiole 2'',2''-dioxide) pyrimidine and pyrimidine-modified nucleosides.
AID105893Effective concentration of compound required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-11995Journal of medicinal chemistry, Mar-03, Volume: 38, Issue:5
Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo-[4,5,1-jk][1,4]benzodiazepin- 2(1H)-one (TlBO) derivatives. 4.
AID199521In vitro for inhibitory activity against HIV-1 Reverse Transcriptase1993Journal of medicinal chemistry, Mar-19, Volume: 36, Issue:6
Non-nucleoside inhibitors of HIV-1 reverse transcriptase: molecular modeling and X-ray structure investigations.
AID199980Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)2002Journal of medicinal chemistry, Jul-04, Volume: 45, Issue:14
Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations.
AID106600Cytotoxic concentration required to reduce MT-4 cell viability by 50%1992Journal of medicinal chemistry, Aug-07, Volume: 35, Issue:16
TSAO analogues. Stereospecific synthesis and anti-HIV-1 activity of 1-[2',5'-bis-O-(tert-butyldimethylsilyl)-beta-D-ribofuranosyl]-3'-spiro -5''- (4''-amino-1'',2''-oxathiole 2'',2''-dioxide) pyrimidine and pyrimidine-modified nucleosides.
AID104315Ability to block replication of HIV-1 virus in mock infected MT-4 cells1991Journal of medicinal chemistry, Nov, Volume: 34, Issue:11
Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-on e (TIBO) derivatives. 2.
AID198396Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)1993Journal of medicinal chemistry, Aug-20, Volume: 36, Issue:17
Selective non-nucleoside HIV-1 reverse transcriptase inhibitors. New 2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-ones and related compounds with anti-HIV-1 activity.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (35)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's30 (85.71)18.2507
2000's2 (5.71)29.6817
2010's3 (8.57)24.3611
2020's0 (0.00)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 10.51

According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be weak demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index10.51 (24.57)
Research Supply Index3.58 (2.92)
Research Growth Index4.10 (4.65)
Search Engine Demand Index0.00 (26.88)
Search Engine Supply Index0.00 (0.95)

This Compound (10.51)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews1 (2.86%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other34 (97.14%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]
SubstanceRelationship StrengthStudiesTrialsClassesRoles
4-hydroxybenzoic acid
4-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring.		1.9910monohydroxybenzoic acidalgal metabolite;
plant metabolite
benzoic acid
Benzoic Acid: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid.. benzoic acid : A compound comprising a benzene ring core carrying a carboxylic acid substituent.. aromatic carboxylic acid : Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring.		1.9910benzoic acidsalgal metabolite;
antimicrobial food preservative;
drug allergen;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
human xenobiotic metabolite;
plant metabolite
3-chlorobenzoic acid
[no description available]		1.9910monochlorobenzoic aciddrug metabolite
phosphonoacetic acid
Phosphonoacetic Acid: A simple organophosphorus compound that inhibits DNA polymerase, especially in viruses and is used as an antiviral agent.. phosphonoacetic acid : A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group.		1.9810monocarboxylic acid;
phosphonic acids		antiviral agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor
imidazole
imidazole: RN given refers to parent cpd. 1H-imidazole : An imidazole tautomer which has the migrating hydrogen at position 1.		1.9910imidazole
4-aminobenzoic acid
4-Aminobenzoic Acid: An aminobenzoic acid isomer that combines with pteridine and GLUTAMIC ACID to form FOLIC ACID. The fact that 4-aminobenzoic acid absorbs light throughout the UVB range has also resulted in its use as an ingredient in SUNSCREENS.. 4-ammoniobenzoate : A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.. 4-aminobenzoic acid : An aminobenzoic acid in which the amino group is para to the carboxy group.		1.9910aminobenzoic acid;
aromatic amino-acid zwitterion		allergen;
Escherichia coli metabolite;
plant metabolite
thymine
[no description available]		3.4820pyrimidine nucleobase;
pyrimidone		Escherichia coli metabolite;
human metabolite;
mouse metabolite
uracil
2,4-dihydroxypyrimidine: a urinary biomarker for bipolar disorder		1.9810pyrimidine nucleobase;
pyrimidone		allergen;
Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
prodrug;
Saccharomyces cerevisiae metabolite
1-methylimidazole
1-methyl-1H-imidazole : A 1H-imidazole having a methyl substituent at the N-1 position.		1.9910imidazoles
foscarnet
Foscarnet: An antiviral agent used in the treatment of cytomegalovirus retinitis. Foscarnet also shows activity against human herpesviruses and HIV.. phosphonoformic acid : Phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity.		1.9810carboxylic acid;
one-carbon compound;
phosphonic acids		antiviral drug;
geroprotector;
HIV-1 reverse transcriptase inhibitor;
sodium-dependent Pi-transporter inhibitor
loviride
loviride: structure given in first source; inhibits virion and recombinant HIV-1 reverse transcriptase		2.0710
nevirapine
Nevirapine: A potent, non-nucleoside reverse transcriptase inhibitor used in combination with nucleoside analogues for treatment of HIV INFECTIONS and AIDS.. nevirapine : A dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection.		3.77110cyclopropanes;
dipyridodiazepine		antiviral drug;
HIV-1 reverse transcriptase inhibitor
1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil
1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil : A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively.		2.0110aryl sulfide;
pyrimidone
delavirdine
Delavirdine: A potent, non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1.. delavirdine : The amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection.		1.9810aminopyridine;
indolecarboxamide;
N-acylpiperazine;
sulfonamide		antiviral drug;
HIV-1 reverse transcriptase inhibitor
corticosterone
[no description available]		1.991011beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone		human metabolite;
mouse metabolite
prednisolone
Prednisolone: A glucocorticoid with the general properties of the corticosteroids. It is the drug of choice for all conditions in which routine systemic corticosteroid therapy is indicated, except adrenal deficiency states.. prednisolone : A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone.		1.991011beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
drug metabolite;
environmental contaminant;
immunosuppressive agent;
xenobiotic
estriol
hormonin: estrogen replacement; each tablet contains 600 ug micronized 17beta-estradiol, 270 ug estriol and 1.4 mg estrone. chlorapatite : A phosphate mineral with the formula Ca5(PO4)3Cl.		1.991016alpha-hydroxy steroid;
17beta-hydroxy steroid;
3-hydroxy steroid		estrogen;
human metabolite;
human xenobiotic metabolite;
mouse metabolite
thymidine
[no description available]		2.6730pyrimidine 2'-deoxyribonucleosideEscherichia coli metabolite;
human metabolite;
metabolite;
mouse metabolite
aldosterone
[no description available]		1.991011beta-hydroxy steroid;
18-oxo steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid hormone;
mineralocorticoid;
primary alpha-hydroxy ketone;
steroid aldehyde		human metabolite;
mouse metabolite
estrone
Hydroxyestrones: Estrone derivatives substituted with one or more hydroxyl groups in any position. They are important metabolites of estrone and other estrogens.		1.991017-oxo steroid;
3-hydroxy steroid;
phenolic steroid;
phenols		antineoplastic agent;
bone density conservation agent;
estrogen;
human metabolite;
mouse metabolite
androsterone
[no description available]		1.991017-oxo steroid;
3alpha-hydroxy steroid;
androstanoid;
C19-steroid		androgen;
anticonvulsant;
human blood serum metabolite;
human metabolite;
human urinary metabolite;
mouse metabolite;
pheromone
etiocholanolone
Etiocholanolone: The 5-beta-reduced isomer of ANDROSTERONE. Etiocholanolone is a major metabolite of TESTOSTERONE and ANDROSTENEDIONE in many mammalian species including humans. It is excreted in the URINE.. 3alpha-hydroxy-5beta-androstan-17-one : An androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals.		1.991017-oxo steroid;
3alpha-hydroxy steroid;
androstanoid		human metabolite;
mouse metabolite
dehydroepiandrosterone
Dehydroepiandrosterone: A major C19 steroid produced by the ADRENAL CORTEX. It is also produced in small quantities in the TESTIS and the OVARY. Dehydroepiandrosterone (DHEA) can be converted to TESTOSTERONE; ANDROSTENEDIONE; ESTRADIOL; and ESTRONE. Most of DHEA is sulfated (DEHYDROEPIANDROSTERONE SULFATE) before secretion.. dehydroepiandrosterone : An androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands.		1.991017-oxo steroid;
3beta-hydroxy-Delta(5)-steroid;
androstanoid		androgen;
human metabolite;
mouse metabolite
uridine
[no description available]		1.9810uridinesdrug metabolite;
fundamental metabolite;
human metabolite
4-nitrobenzoic acid
4-nitrobenzoic acid: RN given refers to parent cpd. 4-nitrobenzoic acid : A nitrobenzoic acid having the nitro group at the 4-position.		1.9910nitrobenzoic acid
androstenedione
Androstenedione: A delta-4 C19 steroid that is produced not only in the TESTIS, but also in the OVARY and the ADRENAL CORTEX. Depending on the tissue type, androstenedione can serve as a precursor to TESTOSTERONE as well as ESTRONE and ESTRADIOL.. androst-4-ene-3,17-dione : A 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads.		1.991017-oxo steroid;
3-oxo-Delta(4) steroid;
androstanoid		androgen;
Daphnia magna metabolite;
human metabolite;
mouse metabolite
desoxycorticosterone
Desoxycorticosterone: A steroid metabolite that is the 11-deoxy derivative of CORTICOSTERONE and the 21-hydroxy derivative of PROGESTERONE		1.991020-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
mineralocorticoid;
primary alpha-hydroxy ketone		human metabolite;
mouse metabolite
17-alpha-hydroxyprogesterone
17alpha-hydroxyprogesterone : A 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone.		1.991017alpha-hydroxy-C21-steroid;
17alpha-hydroxy steroid;
tertiary alpha-hydroxy ketone		human metabolite;
metabolite;
mouse metabolite;
progestin
4-chlorobenzoic acid
4-chlorobenzoic acid: RN given refers to parent cpd. 4-chlorobenzoic acid : A monochlorobenzoic acid carrying a chloro substituent at position 4.		1.9910monochlorobenzoic acidbacterial xenobiotic metabolite
quinoxalines
quinoxaline : A naphthyridine in which the nitrogens are at positions 1 and 4.		1.9810mancude organic heterobicyclic parent;
naphthyridine;
ortho-fused heteroarene
4-tert-butylbenzoic acid
4-tert-butylbenzoic acid: RN given refers to parent cpd		1.9910alkylbenzene
3-toluic acid
3-toluic acid: RN given refers to parent cpd; structure		1.9910methylbenzoic acidhuman xenobiotic metabolite
3-aminobenzoic acid
3-aminobenzoic acid: RN given refers to parent cpd. 3-aminobenzoic acid : An aminobenzoic acid carrying an amino group at position 3.		1.9910aminobenzoic acid
3-hydroxybenzoic acid
3-hydroxybenzoic acid: RN given refers to parent cpd. 3-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc.		1.9910monohydroxybenzoic acidbacterial metabolite;
plant metabolite
4-toluic acid
4-toluic acid: RN given refers to parent cpd; structure. p-toluic acid : A methylbenzoic acid in which the methyl substituent is located at position 4.		1.9910methylbenzoic acid
4-anisic acid
4-methoxybenzoic acid: structure in first source. 4-methoxybenzoic acid : A methoxybenzoic acid substituted with a methoxy group at position C-4.		1.9910methoxybenzoic acidplant metabolite
3-nitrobenzoic acid
3-nitrobenzoic acid: RN given refers to parent cpd		1.9910
pregnenolone
[no description available]		1.991020-oxo steroid;
3beta-hydroxy-Delta(5)-steroid;
C21-steroid		human metabolite;
mouse metabolite
benzoxazoles
1,3-benzoxazole : A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5.. benzoxazole : Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton.		2.38201,3-benzoxazoles;
mancude organic heterobicyclic parent
nandrolone
Nandrolone: C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of ESTRADIOL to resemble TESTOSTERONE but less one carbon at the 19 position.. nandrolone : A 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17.		1.991017beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
anabolic androgenic steroid		human metabolite
4-(trifluoromethyl)benzoic acid
4-trifluoromethylbenzoic acid : A benzoic acid carrying a 4-trifluoromethyl substituent.		1.9910(trifluoromethyl)benzenes;
benzoic acids
3-fluorobenzoic acid
[no description available]		1.9910fluorobenzoic acid
4-fluorobenzoic acid
[no description available]		1.9910fluorobenzoic acidbacterial xenobiotic metabolite
androstenediol
Androstenediol: An intermediate in TESTOSTERONE biosynthesis, found in the TESTIS or the ADRENAL GLANDS. Androstenediol, derived from DEHYDROEPIANDROSTERONE by the reduction of the 17-keto group (17-HYDROXYSTEROID DEHYDROGENASES), is converted to TESTOSTERONE by the oxidation of the 3-beta hydroxyl group to a 3-keto group (3-HYDROXYSTEROID DEHYDROGENASES).. androst-5-ene-3beta,17beta-diol : A 3beta-hydroxy-Delta(5)-steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta.		1.991017beta-hydroxy steroid;
3beta-hydroxy-Delta(5)-steroid		androgen;
human metabolite;
mouse metabolite;
radiation protective agent
dihydrotestosterone
Dihydrotestosterone: A potent androgenic metabolite of TESTOSTERONE. It is produced by the action of the enzyme 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE.. 17beta-hydroxyandrostan-3-one : A 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5.. 17beta-hydroxy-5alpha-androstan-3-one : A 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5.		1.991017beta-hydroxy steroid;
17beta-hydroxyandrostan-3-one;
3-oxo-5alpha-steroid		androgen;
Daphnia magna metabolite;
human metabolite;
mouse metabolite
azomycin
azomycin: RN given refers to parent cpd with specified locant; structure		1.9910C-nitro compound;
imidazoles		antitubercular agent
3-methoxybenzoic acid
[no description available]		1.9910methoxybenzoic acidflavouring agent;
human urinary metabolite
4-bromobenzoic acid
4-bromobenzoic acid : A bromobenzoic acid carrying a single bromo subsituent at the 4-position.		1.9910bromobenzoic acid
algestone
Algestone: A synthetic progestational dihydroxy derivative of PROGESTERONE. Its acetonide possesses anti-inflammatory properties.. algestone : A C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17.		1.991016alpha-hydroxy steroid;
17-hydroxy steroid;
20-oxo steroid;
3-oxo-Delta(4) steroid;
C21-steroid;
tertiary alpha-hydroxy ketone		progestin
3-iodobenzoate
3-iodobenzoic acid: RN given refers to unlabeled parent cpd. 3-iodobenzoic acid : An iodobenzoic acid with a single iodo substituent placed at the 3-position.		1.9910iodobenzoic acid
4-ethylbenzoic acid
[no description available]		1.9910benzoic acids
4-cyanobenzoic acid
[no description available]		1.9910
2-methylimidazole
[no description available]		1.9910
1-methyl-2-nitroimidazole
[no description available]		1.9910
zidovudine
Zidovudine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by an azido group. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA during reverse transcription. It improves immunologic function, partially reverses the HIV-induced neurological dysfunction, and improves certain other clinical abnormalities associated with AIDS. Its principal toxic effect is dose-dependent suppression of bone marrow, resulting in anemia and leukopenia.. zidovudine : A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase.		4.6990azide;
pyrimidine 2',3'-dideoxyribonucleoside		antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor
l 697639
L 697639: structure given in first source		2.6730
atevirdine
atevirdine: inhibits replication of HIV-1; U 87201E is the methanesulfonate salt		2.3820
efavirenz
efavirenz: HIV-1 reverse transcriptase inhibitor. efavirenz : 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection.		2.0110acetylenic compound;
benzoxazine;
cyclopropanes;
organochlorine compound;
organofluorine compound		antiviral drug;
HIV-1 reverse transcriptase inhibitor
norharman
norharman: RN given refers to parent cpd. beta-carboline : The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring.		1.9910beta-carbolines;
mancude organic heterotricyclic parent		fungal metabolite;
marine metabolite
1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine
1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine : A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively.		440aryl sulfide;
primary alcohol;
pyrimidone		antiviral drug;
HIV-1 reverse transcriptase inhibitor
5-ethyl-1-ethoxymethyl-6-(phenylthio)uracil
5-ethyl-1-ethoxymethyl-6-(phenylthio)uracil: inhibits human HIV-1; structure given in first source		2.6830
l 693593
L 693593: structure given in first source		1.9710
l-697661
L-697661: HIV-1 reverse transcriptase inhibitor		3.0850
tsao-t
[no description available]		2.3820
1-(2',5'-bis-o-(tert-butyldimethylsilylribofuranosyl)-3-n-methylthymine)-3'-spiro-5''-(4''-amino-1'',2''-oxathiole-2'',2''-dioxide)
1-(2',5'-bis-O-(tert-butyldimethylsilylribofuranosyl)-3-N-methylthymine)-3'-spiro-5''-(4''-amino-1'',2''-oxathiole-2'',2''-dioxide): structure given in first source; specific against HIV-1 replication		2.3920
emivirine
emivirine: a non-nucleoside inhibitor of HIV-1 reverse transcriptase. emivirine : A pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV.		2.0110pyrimidoneantiviral drug;
HIV-1 reverse transcriptase inhibitor
2-ethylimidazole
[no description available]		1.9910
4-(fluorosulfonyl)benzoic acid
[no description available]		1.9910
2-phenylimidazole
[no description available]		1.9910
zidovudine triphosphate
[no description available]		2.3820
5-ethyl-1-benzyloxymethyl-6-(phenylthio)uracil
[no description available]		2.0110
2-aminoimidazole
2-aminoimidazole: from catabolism of arginine		1.9910
4-(methylthio)benzoic acid
[no description available]		1.9910
17-alpha-hydroxypregnenolone
17-alpha-Hydroxypregnenolone: A 21-carbon steroid that is converted from PREGNENOLONE by STEROID 17-ALPHA-HYDROXYLASE. It is an intermediate in the delta-5 pathway of biosynthesis of GONADAL STEROID HORMONES and the adrenal CORTICOSTEROIDS.. 17alpha-hydroxypregnenolone : A hydroxypregnenolone carrying an alpha-hydroxy group at position 17.		1.991017alpha-hydroxy-C21-steroid;
17alpha-hydroxy steroid;
3beta-hydroxy-Delta(5)-steroid;
hydroxypregnenolone;
tertiary alpha-hydroxy ketone		human metabolite;
mouse metabolite
11-ketoprogesterone
11-ketoprogesterone: structure		1.9910corticosteroid hormone
4-mercaptobenzoate
4-mercaptobenzoate: substrate for 4-hydroxybenzoate hydroxylase		1.9910
2,5-dihydro-2-(4-methoxyphenyl)-3h-pyrazolo(4,3-c)quinolin-3-one
[no description available]		1.9910
2 alpha-methyl-9 alpha-fluorocortisol
[no description available]		1.9910
beta-carboline-3-carboxylic acid ethyl ester
beta-carboline-3-carboxylic acid ethyl ester: isolated from brain tissue & urine; extremely potent displacer of diazepam from brain benzodiazepam receptors; structure in first source		1.9910beta-carbolines
beta-carboline-3-carboxylic acid methyl ester
beta-carboline-3-carboxylic acid methyl ester: structure given in first source		1.9910beta-carbolines
3-ethoxy-beta-carboline
3-ethoxy-beta-carboline: high affinity benzodiazepine receptor ligand with partial inverse agonist properties		1.9910
tert-butyl beta-carboline-3-carboxylate
tert-butyl beta-carboline-3-carboxylate: benzodiazepine receptor antagonist		1.9910
r 79882
R 79882: a non-nucleoside inhibitor of HIV-1 reverse transcriptase; structure given in first source		2.3920
l 696040
L 696040: structure given in first source		2.3820
gw420867x
GW420867X: structure in first source		2.0110
etravirine
[no description available]		2.0710aminopyrimidine;
aromatic ether;
dinitrile;
organobromine compound		antiviral agent;
HIV-1 reverse transcriptase inhibitor
cortisone
[no description available]		1.991011-oxo steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		human metabolite;
mouse metabolite
19-norprogesterone
19-norprogesterone: RN given refers to cpd without isomeric designation		1.9910corticosteroid hormone
5 alpha-androstane-3 beta,17 beta-diol
5alpha-androstane-3beta,17beta-diol : An androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone.		1.991017beta-hydroxy steroid;
3beta-hydroxy steroid;
androstane-3,17-diol		Daphnia magna metabolite;
human metabolite
cortodoxone
Cortodoxone: 17,21-Dihydroxypregn-4-ene-3,20-dione. A 17-hydroxycorticosteroid with glucocorticoid and anti-inflammatory activities.. 11-deoxycortisol : A deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen.		1.9910deoxycortisol;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		human metabolite;
mouse metabolite
12-hydroxynevirapine
12-hydroxynevirapine : A dipyridodiazepine that is nevirapine in which one of the hydrogens of the methyl group has been substituted by a hydroxy group. It is a metabolite of the anti-HIV drug, nevirapine.		2.0110aromatic primary alcohol;
cyclopropanes;
dipyridodiazepine		drug metabolite
l 737126
5-chloro-3-(phenylsulfonyl)indole-2-carboxamide: structure given in first source; an inhibitor of HIV-1 reverse transcriptase		2.0710
ditiocarb sodium
[no description available]		1.9710organic molecular entity
thiouracil
Thiouracil: Occurs in seeds of Brassica and Crucifera species. Thiouracil has been used as antithyroid, coronary vasodilator, and in congestive heart failure although its use has been largely supplanted by other drugs. It is known to cause blood dyscrasias and suspected of terato- and carcinogenesis.. thiouracil : A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group.		1.9810nucleobase analogue;
thiocarbonyl compound		antithyroid drug;
metabolite
r-82913
R-82913: antiviral target on reverse transcriptase of HIV-1		4.96120
r 86183
[no description available]		3.5180
nsc 629243
NSC 629243: structure given in first source; an anti-HIV drug		2.0110
hby 097
HBY 097: a quinoxaline derivative		2.0110
trovirdine
trovirdine: HIV-1 reverse transcriptase inhibitor		2.0110
uc-781
[no description available]		2.0110
ly 73497
LY 73497: HIV-1 reverse transcriptase inhibitor; structure in first source		2.0110
3-propoxy-beta-carboline
3-propoxy-beta-carboline: structure in first source		1.9910
harman
harman: a beta-carboline; RN given refers to parent cpd; structure. harman : An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A.		1.9910harmala alkaloid;
indole alkaloid fundamental parent;
indole alkaloid		anti-HIV agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
plant metabolite
1-Ethyl-9H-pyrido[3,4-b]indole
[no description available]		1.9910harmala alkaloid
rilpivirine
[no description available]		2.0710aminopyrimidine;
nitrile		EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor;
HIV-1 reverse transcriptase inhibitor
uk 453,061
UK 453,061: a reverse transcriptase inhibitor/anti-HIV agent; structure in first source		2.0710aromatic ether
idx 899
IDX 899: a reverse transcriptase inhibitor		2.0710
didanosine
Didanosine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by a hydrogen. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. Didanosine is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA by binding to reverse transcriptase; ddI is then metabolized to dideoxyadenosine triphosphate, its putative active metabolite.. didanosine : A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS.		2.3820purine 2',3'-dideoxyribonucleosideantimetabolite;
antiviral drug;
EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor;
geroprotector;
HIV-1 reverse transcriptase inhibitor
2',3'-dideoxyguanosine 5'-triphosphate
[no description available]		2.6730
ConditionIndicatedRelationship StrengthStudiesTrials
Acquired Immune Deficiency Syndrome
[description not available]		02.3820
Acquired Immunodeficiency Syndrome
An acquired defect of cellular immunity associated with infection by the human immunodeficiency virus (HIV), a CD4-positive T-lymphocyte count under 200 cells/microliter or less than 14% of total lymphocytes, and increased susceptibility to opportunistic infections and malignant neoplasms. Clinical manifestations also include emaciation (wasting) and dementia. These elements reflect criteria for AIDS as defined by the CDC in 1993.		02.3820
Sensitivity and Specificity
Binary classification measures to assess test results. Sensitivity or recall rate is the proportion of true positives. Specificity is the probability of correctly determining the absence of a condition. (From Last, Dictionary of Epidemiology, 2d ed)		01.9810