Detailed information for compound 50270
Basic information
Technical information
- TDR Targets ID: 50270
- Name: (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-[3-[h ydroxy(pyridin-4-yl)methyl]phenyl]prop-2-enen itrile
- MW: 374.459 | Formula: C21H18N4OS
-
H donors: 3
H acceptors: 3
LogP: 2.51
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: N#C/C(=C(\Sc1ccccc1N)/N)/c1cccc(c1)C(c1ccncc1)O
- InChi: 1S/C21H18N4OS/c22-13-17(21(24)27-19-7-2-1-6-18(19)23)15-4-3-5-16(12-15)20(26)14-8-10-25-11-9-14/h1-12,20,26H,23-24H2/b21-17+
- InChiKey: NHBMKTBZZSJUGA-HEHNFIMWSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-[3-[hydroxy(4-pyridyl)methyl]phenyl]prop-2-enenitrile
- (Z)-3-amino-3-[(2-aminophenyl)thio]-2-[3-[hydroxy(4-pyridyl)methyl]phenyl]-2-propenenitrile
- (Z)-3-(2-aminophenyl)sulfanyl-3-azanyl-2-[3-[hydroxy(pyridin-4-yl)methyl]phenyl]prop-2-enenitrile
- (Z)-3-amino-3-[(2-aminophenyl)thio]-2-[3-[hydroxy(4-pyridyl)methyl]phenyl]acrylonitrile
- MEK Inhibitor I
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase kinase 1 | Starlite/ChEMBL | References |
| Homo sapiens | mitogen-activated protein kinase 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 | mitogen-activated protein kinase kinase 3 | 318 aa | 322 aa | 23.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | STE family protein kinase | 0.009 | 0 | 0.5 |
| Loa Loa (eye worm) | STE/STE7/MEK3 protein kinase | 0.0211 | 1 | 1 |
| Schistosoma mansoni | protein kinase | 0.009 | 0 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.009 | 0 | 0.5 |
| Giardia lamblia | Kinase, STE STE20 | 0.009 | 0 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.009 | 0 | 0.5 |
| Trypanosoma brucei | mitogen-activated protein kinase kinase 5 | 0.009 | 0 | 0.5 |
| Echinococcus multilocularis | dual specificity mitogen activated protein | 0.0211 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase kinase 5 | 0.009 | 0 | 0.5 |
| Leishmania major | mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 | 0.009 | 0 | 0.5 |
| Echinococcus granulosus | dual specificity mitogen activated protein | 0.0211 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 5 mg kg-1 | In vivo effective dose against TPA-induced ear edema in mouse upon intraperitoneal administration | ChEMBL. | 15006386 |
| ED50 (functional) | = 5 mg kg-1 | In vivo effective dose against TPA-induced ear edema in mouse upon intraperitoneal administration | ChEMBL. | 15006386 |
| IC50 (binding) | = 0.012 uM | Inhibitory potency against mitogen activated protein kinase kinase kinase 1 | ChEMBL. | 15006386 |
| IC50 (binding) | = 0.012 uM | Inhibitory potency against mitogen activated protein kinase kinase kinase 1 | ChEMBL. | 15006386 |
| IC50 (functional) | > 1 uM | Inhibitory potency against MAP kinase kinase 3 (MKK3) | ChEMBL. | 15006386 |
| IC50 (functional) | > 1 uM | Inhibitory potency against Mitogen activated protein kinase kinase 4 | ChEMBL. | 15006386 |
| IC50 (functional) | > 1 uM | Inhibitory potency against MAP kinase kinase 3 (MKK3) | ChEMBL. | 15006386 |
| IC50 (functional) | = 1.4 uM | Inhibitory concentration against AP-1 transcription in COS-7 cells | ChEMBL. | 15006386 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL37493
- PubChem: 9951490
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.