Detailed information for compound 314070
Basic information
Technical information
- TDR Targets ID: 314070
- Name: (E)-N-[4-[3-chloro-4-[(3-cyanophenyl)methoxy] anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(di methylamino)but-2-enamide
- MW: 581.064 | Formula: C32H29ClN6O3
-
H donors: 2
H acceptors: 4
LogP: 5.62
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1cccc(c1)C#N)C#N
- InChi: 1S/C32H29ClN6O3/c1-4-41-30-16-27-25(15-28(30)38-31(40)9-6-12-39(2)3)32(23(18-35)19-36-27)37-24-10-11-29(26(33)14-24)42-20-22-8-5-7-21(13-22)17-34/h5-11,13-16,19H,4,12,20H2,1-3H3,(H,36,37)(H,38,40)/b9-6+
- InChiKey: DXPKZKIRPDLRJZ-RMKNXTFCSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (E)-N-[4-[3-chloro-4-[(3-cyanophenyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide
- (E)-N-[4-[3-chloro-4-[(3-cyanophenyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)-2-butenamide
- (E)-N-[4-[[3-chloro-4-[(3-cyanophenyl)methoxy]phenyl]amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)but-2-enamide
- (E)-N-[4-[3-chloro-4-(3-cyanobenzyl)oxy-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide
- (E)-N-[4-[[3-chloro-4-[(3-cyanophenyl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-dimethylaminobut-2-enamide
- (E)-N-[4-[[3-chloro-4-[(3-cyanophenyl)methoxy]phenyl]amino]-3-cyano-7-ethoxy-6-quinolyl]-4-dimethylamino-but-2-enamide
- (E)-N-[4-[[3-chloro-4-[(3-cyanophenyl)methoxy]phenyl]amino]-3-cyano-7-ethoxy-6-quinolyl]-4-dimethylaminobut-2-enamide
- (E)-N-[4-[[3-chloro-4-(3-cyanobenzyl)oxy-phenyl]amino]-3-cyano-7-ethoxy-6-quinolyl]-4-dimethylamino-but-2-enamide
- (E)-N-[4-[[3-chloro-4-[(3-cyanophenyl)methoxy]phenyl]amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-dimethylamino-but-2-enamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | erb-b2 receptor tyrosine kinase 2 | Starlite/ChEMBL | References |
| Homo sapiens | epidermal growth factor receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.1811 | 0.9358 | 0.5 |
| Brugia malayi | Furin-like cysteine rich region family protein | 0.036 | 0.137 | 0.1353 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.036 | 0.137 | 0.1353 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.1811 | 0.9358 | 0.5 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.1927 | 1 | 1 |
| Brugia malayi | thymidylate synthase | 0.0119 | 0.0043 | 0.0024 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.1811 | 0.9358 | 0.5 |
| Echinococcus multilocularis | insulin receptor | 0.0115 | 0.002 | 0.002 |
| Echinococcus granulosus | thymidylate synthase | 0.0119 | 0.0043 | 0.0024 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.0194 | 0.0452 | 0.0433 |
| Brugia malayi | Dihydrofolate reductase | 0.1927 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.036 | 0.137 | 0.1353 |
| Echinococcus granulosus | dihydrofolate reductase | 0.1927 | 1 | 1 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.1927 | 1 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.1927 | 1 | 1 |
| Schistosoma mansoni | dihydrofolate reductase | 0.1927 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0191 | 0.0441 | 0.0422 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.1811 | 0.9358 | 0.5 |
| Echinococcus multilocularis | thymidylate synthase | 0.0119 | 0.0043 | 0.0043 |
| Schistosoma mansoni | tyrosine kinase | 0.0194 | 0.0452 | 0.0433 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0119 | 0.0043 | 0.0024 |
| Schistosoma mansoni | tyrosine kinase | 0.0191 | 0.0441 | 0.0422 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.1927 | 1 | 1 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.1927 | 1 | 1 |
| Echinococcus multilocularis | insulin growth factor 1 receptor beta | 0.0115 | 0.002 | 0.002 |
| Echinococcus granulosus | melanoma receptor tyrosine protein kinase | 0.0194 | 0.0452 | 0.0433 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.1811 | 0.9358 | 0.5 |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.0194 | 0.0452 | 0.0452 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.1811 | 0.9358 | 0.5 |
| Loa Loa (eye worm) | TK/EGFR protein kinase | 0.036 | 0.137 | 0.1353 |
| Schistosoma mansoni | tyrosine kinase | 0.0194 | 0.0452 | 0.0433 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0119 | 0.0043 | 0.0024 |
| Onchocerca volvulus | 0.0119 | 0.0043 | 0.5 | |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.036 | 0.137 | 0.137 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.1927 | 1 | 0.5 |
| Schistosoma mansoni | tyrosine kinase | 0.0191 | 0.0441 | 0.0422 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.0019 uM | Inhibition of human SKBr3 cell proliferation | ChEMBL. | 15715478 |
| IC50 (functional) | = 0.0019 uM | Inhibition of human SKBr3 cell proliferation | ChEMBL. | 15715478 |
| IC50 (functional) | = 0.071 uM | Inhibition of human A431 cell proliferation | ChEMBL. | 15715478 |
| IC50 (functional) | = 0.071 uM | Inhibition of human A431 cell proliferation | ChEMBL. | 15715478 |
| IC50 (functional) | = 0.161 uM | Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation | ChEMBL. | 15715478 |
| IC50 (functional) | = 0.161 uM | Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation | ChEMBL. | 15715478 |
| IC50 (functional) | = 0.195 uM | Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation | ChEMBL. | 15715478 |
| IC50 (functional) | = 0.195 uM | Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation | ChEMBL. | 15715478 |
| IC50 (functional) | = 2.22 uM | Inhibition of human SW620 cell proliferation | ChEMBL. | 15715478 |
| IC50 (functional) | = 2.22 uM | Inhibition of human SW620 cell proliferation | ChEMBL. | 15715478 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 15715478 |
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: CHEMBL179527
- PubChem: 11296170
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.