Detailed information for compound 431546
Basic information
Technical information
- TDR Targets ID: 431546
- Name: 2-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4- yl]amino]benzoic acid
- MW: 340.309 | Formula: C17H13FN4O3
-
H donors: 4
H acceptors: 5
LogP: 3.78
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1cccc(c1)Nc1ncc(c(n1)Nc1ccccc1C(=O)O)F
- InChi: 1S/C17H13FN4O3/c18-13-9-19-17(20-10-4-3-5-11(23)8-10)22-15(13)21-14-7-2-1-6-12(14)16(24)25/h1-9,23H,(H,24,25)(H2,19,20,21,22)
- InChiKey: UMIUXVPQKJLPJE-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[[5-fluoro-2-(3-hydroxyanilino)-4-pyrimidinyl]amino]benzoic acid
- 2-[[5-fluoro-2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl]amino]benzoic acid
- 2-[[5-fluoro-2-[(3-hydroxyphenyl)amino]-4-pyrimidinyl]amino]benzoic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cyclin-dependent kinase 19 | Starlite/ChEMBL | No references |
| Homo sapiens | aurora kinase B | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 8 | Starlite/ChEMBL | References |
| Homo sapiens | aurora kinase A | Starlite/ChEMBL | No 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 | aurora kinase B | 303 aa | 299 aa | 22.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0203 | 0.2641 | 0.2544 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0328 | 1 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0291 | 0.7813 | 0.5 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0163 | 0.0308 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0328 | 1 | 1 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0328 | 1 | 0.5 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0328 | 1 | 0.5 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0328 | 1 | 1 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0328 | 1 | 1 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0328 | 1 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0328 | 1 | 0.5 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0328 | 1 | 0.5 |
| Schistosoma mansoni | diflavin oxidoreductase | 0.0163 | 0.0308 | 0.018 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0328 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0328 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0203 | 0.2641 | 0.2641 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0328 | 1 | 1 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0165 | 0.0454 | 0.0328 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0163 | 0.0308 | 0.5 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0328 | 1 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.028 | 0.7188 | 0.715 |
| Loa Loa (eye worm) | CMGC/MAPK/JNK protein kinase | 0.028 | 0.7188 | 0.7188 |
| Echinococcus granulosus | methionine synthase reductase | 0.0203 | 0.2641 | 0.2544 |
| Brugia malayi | FAD binding domain containing protein | 0.0328 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.0291 | 0.7813 | 0.5 |
| Leishmania major | p450 reductase, putative | 0.0328 | 1 | 1 |
| Echinococcus granulosus | c-Jun N-terminal kinases | 0.028 | 0.7188 | 0.715 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0328 | 1 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0328 | 1 | 1 |
| Echinococcus multilocularis | c Jun NH2 terminal kinase | 0.028 | 0.7188 | 0.715 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0328 | 1 | 1 |
| Echinococcus multilocularis | methionine synthase reductase | 0.0203 | 0.2641 | 0.2544 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0328 | 1 | 0.5 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0328 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/CDK/CDK8 protein kinase | 0.016 | 0.0131 | 0.0131 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0328 | 1 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0203 | 0.2641 | 0.2544 |
| Chlamydia trachomatis | sulfite reductase | 0.0203 | 0.2641 | 0.5 |
| Brugia malayi | Stress-activated protein kinase jnk-1 | 0.028 | 0.7188 | 0.715 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0328 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 21 nM | Inhibition at human JNK1 at 1uM | ChEMBL. | 17107797 |
| IC50 (binding) | = 21 nM | Inhibition at human JNK1 at 1uM | ChEMBL. | 17107797 |
| Ki (functional) | = 7.1 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6 | ChEMBL. | No reference |
| Ki (functional) | = 8.3 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6 | ChEMBL. | No reference |
| Ki (functional) | = 8.7 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12 | ChEMBL. | No reference |
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: CHEMBL243749
- PubChem: 23647270
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.