Detailed information for compound 172730
Basic information
Technical information
- Name: Unnamed compound
- MW: 381.447 | Formula: C21H24FN5O
-
H donors: 0
H acceptors: 3
LogP: 2.11
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)C)CCCN1CCOCC1
- InChi: 1S/C21H24FN5O/c1-16-23-8-7-19(25-16)21-20(17-3-5-18(22)6-4-17)24-15-27(21)10-2-9-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3
- InChiKey: VHVNYPVBGUVDBF-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase 11 | References | |
| Homo sapiens | mitogen-activated protein kinase 13 | Starlite/ChEMBL | References |
| Homo sapiens | mitogen-activated protein kinase 12 | References | |
| Homo sapiens | mitogen-activated protein kinase 14 | 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 11 | 364 aa | 361 aa | 33.0 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 12 | 357 aa | 362 aa | 30.1 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 13 | 365 aa | 366 aa | 30.1 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 14 | 360 aa | 336 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 3, putative | 0.0457 | 0.2441 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.089 | 1 | 1 |
| Echinococcus granulosus | Upstream activation factor subunit UAF30 | 0.089 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.089 | 1 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 11 | 0.0457 | 0.2441 | 0.2441 |
| Loa Loa (eye worm) | brahma associated protein | 0.089 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0457 | 0.2441 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/P38 protein kinase | 0.0457 | 0.2441 | 0.2441 |
| Brugia malayi | P38 map kinase family protein 2 | 0.0457 | 0.2441 | 0.2441 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0457 | 0.2441 | 1 |
| Chlamydia trachomatis | DNA topoisomerase I | 0.089 | 1 | 0.5 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.089 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0457 | 0.2441 | 0.2441 |
| Leishmania major | mitogen-activated protein kinase 3, putative,map kinase 3, putative | 0.0457 | 0.2441 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0457 | 0.2441 | 0.2441 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.089 | 1 | 1 |
| Onchocerca volvulus | 0.089 | 1 | 1 | |
| Loa Loa (eye worm) | SWIB/MDM2 domain-containing protein | 0.089 | 1 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 14 | 0.0457 | 0.2441 | 0.2441 |
| Toxoplasma gondii | DNA topoisomerase domain-containing protein | 0.089 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.089 | 1 | 1 |
| Toxoplasma gondii | SWIB/MDM2 domain-containing protein | 0.089 | 1 | 1 |
| Brugia malayi | SWIB/MDM2 domain containing protein | 0.089 | 1 | 1 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.089 | 1 | 1 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.089 | 1 | 1 |
| Chlamydia trachomatis | SWIB complex protein | 0.089 | 1 | 0.5 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.089 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0457 | 0.2441 | 0.2441 |
| Plasmodium vivax | hypothetical protein, conserved | 0.089 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0457 | 0.2441 | 0.2441 |
| Brugia malayi | brahma associated protein 60 kDa | 0.089 | 1 | 1 |
| Echinococcus granulosus | SWI:SNF matrix associated | 0.089 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.089 | 1 | 0.5 |
| Schistosoma mansoni | brg-1 associated factor | 0.089 | 1 | 1 |
| Echinococcus multilocularis | Upstream activation factor subunit UAF30 | 0.089 | 1 | 1 |
| Plasmodium vivax | SWIB/MDM2 domain-containing protein, putative | 0.089 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.3 uM | Compound was tested for inhibition of p38 MAP kinase | ChEMBL. | 9873686 |
| IC50 (binding) | = 1.3 uM | Compound was tested for inhibition of p38 MAP kinase | ChEMBL. | 9873686 |
| Inhibition (ADMET) | = 19 % | Percent inhibition of human hepatic cytochrome P450 2D6 at 10 uM | ChEMBL. | 9873686 |
| Inhibition (ADMET) | = 19 % | Percent inhibition of human hepatic cytochrome P450 2D6 at 10 uM | ChEMBL. | 9873686 |
| Inhibition (functional) | = 65 % | Effective dose of the compound required to determine the oral activity in the mouse LPS-induced TNF alpha assay at a dose of 50 mg/Kg | ChEMBL. | 9873686 |
| Inhibition (functional) | = 65 % | Effective dose of the compound required to determine the oral activity in the mouse LPS-induced TNF alpha assay at a dose of 50 mg/Kg | ChEMBL. | 9873686 |
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: CHEMBL317671
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.