MS-417 : A member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds [Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]
| ID Source | ID |
|---|---|
| PubMed CID | 59190723 |
| CHEMBL ID | 3769755 |
| CHEBI ID | 83406 |
| SCHEMBL ID | 12228301 |
| Synonym |
|---|
| 0s6 , |
| methyl [(6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate |
| 4F3I |
| ms-417 |
| CHEBI:83406 |
| ms417 |
| gtpl7512 |
| GGRCIHACOIMRKY-HNNXBMFYSA-N , |
| methyl 2-((6s,z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate |
| SCHEMBL12228301 |
| us9125915, compound 6 |
| bdbm179283 |
| CHEMBL3769755 |
| methyl (s)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate |
| 916489-36-6 |
| EX-A3813 |
| CS-0034388 |
| HY-111139 |
| Q27087803 |
| MS-27189 |
| gtpl7512gtpl7512 |
| methyl 2-[(9s)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate |
| AKOS040742181 |
| Class | Description |
|---|---|
| thienotriazolodiazepine | Any organic heterotricyclic compound constructed from fused thiophene, triazole and diazepeine rings. |
| monochlorobenzenes | Any member of the class of chlorobenzenes containing a mono- or poly-substituted benzene ring in which only one substituent is chlorine. |
| methyl ester | Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol. |
| [compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res] | |
| Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Homo sapiens (human) | Ki | 0.0169 | 0.0053 | 0.0533 | 0.3850 | AID1455958; AID1481995 |
| Adenosine receptor A3 | Homo sapiens (human) | IC50 (µMol) | 1.4000 | 0.0000 | 1.8940 | 8.5470 | AID1384575 |
| Translocator protein | Homo sapiens (human) | IC50 (µMol) | 0.4000 | 0.0003 | 0.1302 | 0.4900 | AID1384576 |
| [prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] | |||||||
| Assay ID | Title | Year | Journal | Article |
|---|---|---|---|---|
| AID1481995 | Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay | 2017 | Journal of medicinal chemistry, 05-11, Volume: 60, Issue:9 | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. |
| AID1384575 | Inhibition of adenosine A3 receptor (unknown origin) | 2018 | Journal of medicinal chemistry, 10-11, Volume: 61, Issue:19 | Emerging Approaches for the Identification of Protein Targets of Small Molecules - A Practitioners' Perspective. |
| AID1455958 | Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay | 2017 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 27, Issue:10 | Methylpyrrole inhibitors of BET bromodomains. |
| AID1384576 | Inhibition of peripheral-type benzodiazepine receptor (unknown origin) | 2018 | Journal of medicinal chemistry, 10-11, Volume: 61, Issue:19 | Emerging Approaches for the Identification of Protein Targets of Small Molecules - A Practitioners' Perspective. |
| AID1281631 | Immunosuppressive activity in BALB/c mouse splenic T cells assessed as inhibition of PMA/CD28 induced cell proliferation after 24 hrs by [methyl-3H]thymidine incorporation assay | 2016 | Bioorganic & medicinal chemistry letters, Mar-01, Volume: 26, Issue:5 | A phenotypic drug discovery study on thienodiazepine derivatives as inhibitors of T cell proliferation induced by CD28 co-stimulation leads to the discovery of a first bromodomain inhibitor. |
| AID977611 | Experimentally measured binding affinity data (Kd) for protein-ligand complexes derived from PDB | 2012 | The Journal of biological chemistry, Aug-17, Volume: 287, Issue:34 | Down-regulation of NF-κB transcriptional activity in HIV-associated kidney disease by BRD4 inhibition. |
| AID1345665 | Human bromodomain containing 4 (Bromodomain kinase (BRDK) family) | 2012 | The Journal of biological chemistry, Aug-17, Volume: 287, Issue:34 | Down-regulation of NF-κB transcriptional activity in HIV-associated kidney disease by BRD4 inhibition. |
| [information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||||
| Timeframe | Studies, This Drug (%) | All Drugs % |
|---|---|---|
| pre-1990 | 0 (0.00) | 18.7374 |
| 1990's | 0 (0.00) | 18.2507 |
| 2000's | 0 (0.00) | 29.6817 |
| 2010's | 5 (100.00) | 24.3611 |
| 2020's | 0 (0.00) | 2.80 |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||
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 moderate demand-to-supply ratio for research on this compound.
| This Compound (25.89) All Compounds (24.57) |
| Publication Type | This drug (%) | All Drugs (%) |
|---|---|---|
| Trials | 0 (0.00%) | 5.53% |
| Reviews | 0 (0.00%) | 6.00% |
| Case Studies | 0 (0.00%) | 4.05% |
| Observational | 0 (0.00%) | 0.25% |
| Other | 5 (100.00%) | 84.16% |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||