Detailed information for compound 1622784
Basic information
Technical information
- TDR Targets ID: 1622784
- Name: N-methyl-4-[[(Z)-(7-oxo-6H-pyrrolo[5,4-g][1,3 ]benzothiazol-8-ylidene)methyl]amino]benzenes ulfonamide
- MW: 386.448 | Formula: C17H14N4O3S2
-
H donors: 3
H acceptors: 4
LogP: 2.02
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CNS(=O)(=O)c1ccc(cc1)N/C=C/1\C(=O)Nc2c1c1scnc1cc2
- InChi: 1S/C17H14N4O3S2/c1-18-26(23,24)11-4-2-10(3-5-11)19-8-12-15-13(21-17(12)22)6-7-14-16(15)25-9-20-14/h2-9,18-19H,1H3,(H,21,22)/b12-8-
- InChiKey: KLYOKJDELSPRDU-WQLSENKSSA-N
Network
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Synonyms
- 4-[[(Z)-(7-keto-6H-pyrrolo[5,4-g][1,3]benzothiazol-8-ylidene)methyl]amino]-N-methyl-benzenesulfonamide
- Oxindole-Based Inhibitor 83
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cyclin-dependent kinase 3 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 3 | 305 aa | 303 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | developmentally regulated phosphoprotein | 0.5576 | 1 | 1 |
| Onchocerca volvulus | 0.1368 | 0 | 0.5 | |
| Toxoplasma gondii | ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein | 0.226 | 0.2119 | 1 |
| Trypanosoma cruzi | developmentally regulated phosphoprotein, putative | 0.5576 | 1 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.5576 | 1 | 1 |
| Echinococcus granulosus | Pyruvate dehydrogenase lipoamide kinase | 0.5576 | 1 | 1 |
| Onchocerca volvulus | 0.1368 | 0 | 0.5 | |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.5576 | 1 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.5266 | 0.9263 | 0.9263 |
| Loa Loa (eye worm) | hypothetical protein | 0.5576 | 1 | 1 |
| Plasmodium vivax | multidomain scavenger receptor, putative | 0.1368 | 0 | 0.5 |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.5576 | 1 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.5266 | 0.9263 | 0.9263 |
| Plasmodium falciparum | LCCL domain-containing protein | 0.1368 | 0 | 0.5 |
| Leishmania major | developmentally regulated phosphoprotein-like protein | 0.5576 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5.6 nM | Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2) | ChEMBL. | 15115396 |
| IC50 (binding) | = 5.6 nM | Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) | ChEMBL. | 11728181 |
| IC50 (binding) | = 64 nM | Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) | ChEMBL. | 11728181 |
| IC50 (functional) | = 0.59 uM | Inhibition of RKO tumor cell proliferation | ChEMBL. | 11728181 |
| IC50 (functional) | = 1.8 uM | Inhibition of MDA-MB468 tumor cell proliferation | ChEMBL. | 11728181 |
| IC50 (functional) | = 2.1 uM | Inhibiton of SW620 tumor cell proliferation | ChEMBL. | 11728181 |
| IC50 (functional) | = 3 uM | Inhibition of HT-29 tumor cell proliferation | ChEMBL. | 11728181 |
| IC50 (functional) | = 3.2 uM | Inhibition of human foreskin fibroblasts (HFF) proliferation | ChEMBL. | 11728181 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 11728181 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL1964245
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.