Detailed information for compound 158544
Basic information
Technical information
- Name: Unnamed compound
- MW: 519.826 | Formula: C25H22Cl3FN4O
-
H donors: 2
H acceptors: 1
LogP: 5.03
Rotable bonds: 4
Rule of 5 violations (Lipinski): 2 - SMILES: Fc1ccc(c(c1)Cl)c1cc(CN2CCNCC2)cc2c1CNC(=O)N2c1c(Cl)cccc1Cl
- InChi: 1S/C25H22Cl3FN4O/c26-20-2-1-3-21(27)24(20)33-23-11-15(14-32-8-6-30-7-9-32)10-18(19(23)13-31-25(33)34)17-5-4-16(29)12-22(17)28/h1-5,10-12,30H,6-9,13-14H2,(H,31,34)
- InChiKey: BIMHPQLSNVDIIN-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 14 | 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 14 | 360 aa | 336 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0152 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0152 | 1 | 1 |
| Entamoeba histolytica | transitional endoplasmic reticulum ATPase, putative | 0.0059 | 0.3197 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0152 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/P38 protein kinase | 0.0152 | 1 | 1 |
| Trichomonas vaginalis | spermatogenesis associated factor, putative | 0.0062 | 0.3428 | 1 |
| Plasmodium vivax | cell division cycle protein 48 homologue, putative | 0.0059 | 0.3197 | 1 |
| Brugia malayi | vesicle-fusing ATPase | 0.0036 | 0.1571 | 0.0843 |
| Schistosoma mansoni | cell division control protein 48 aaa family protein | 0.0062 | 0.3428 | 1 |
| Leishmania major | mitogen-activated protein kinase 3, putative,map kinase 3, putative | 0.0152 | 1 | 1 |
| Brugia malayi | valosin containing protein | 0.0036 | 0.1571 | 0.0843 |
| Toxoplasma gondii | cell division protein CDC48CY | 0.0062 | 0.3428 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0152 | 1 | 1 |
| Trypanosoma brucei | mitogen-activated protein kinase 3, putative | 0.0152 | 1 | 1 |
| Echinococcus multilocularis | transitional endoplasmic reticulum atpase | 0.0062 | 0.3428 | 0.286 |
| Toxoplasma gondii | cell division protein CDC48AP | 0.0037 | 0.1625 | 0.0000097958 |
| Loa Loa (eye worm) | vesicle-fusing ATPase | 0.0036 | 0.1571 | 0.0843 |
| Schistosoma mansoni | cell division control protein 48 aaa family protein | 0.0059 | 0.3197 | 0.9122 |
| Plasmodium falciparum | cell division cycle protein 48 homologue, putative | 0.0059 | 0.3197 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0152 | 1 | 1 |
| Giardia lamblia | AAA family ATPase | 0.0037 | 0.1625 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0152 | 1 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 11 | 0.0152 | 1 | 1 |
| Mycobacterium tuberculosis | Putative conserved ATPase | 0.0037 | 0.1625 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.1571 | 0.0843 |
| Mycobacterium ulcerans | ATPase | 0.0037 | 0.1625 | 0.5 |
| Entamoeba histolytica | cdc48-like protein, putative | 0.0059 | 0.3197 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 14 | 0.0152 | 1 | 1 |
| Onchocerca volvulus | Transitional endoplasmic reticulum ATPase homolog | 0.0062 | 0.3428 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AUC (ADMET) | = 0.04 uM h | Area under curve was determined in rat after PO administration | ChEMBL. | 12482439 |
| Clp (ADMET) | = 139.5 ml min-1 kg-1 | Plasma clearance of the compound was determined in rat | ChEMBL. | 12482439 |
| F (ADMET) | = 15.7 % | Oral bioavailability in rat | ChEMBL. | 12482439 |
| IC50 (binding) | = 9.886 | Inhibition of p38alpha MAPK (unknown origin) | ChEMBL. | No reference |
| IC50 (binding) | = 0.13 nM | Inhibitory activity against mitogen-activated protein kinase p38 alpha | ChEMBL. | 12482439 |
| IC50 (binding) | = 0.13 nM | Inhibition of p38alpha (unknown origin) | ChEMBL. | 18271520 |
| IC50 (binding) | = 0.13 nM | Inhibitory activity against mitogen-activated protein kinase p38 alpha | ChEMBL. | 12482439 |
| IC50 (binding) | = 0.13 nM | Inhibition of p38alpha (unknown origin) | ChEMBL. | 18271520 |
| IC50 (functional) | = 0.7 nM | Inhibition of LPS-stimulated TNF-alpha production in monocyte cells | ChEMBL. | 12482439 |
| IC50 (functional) | = 0.7 nM | Suppression of TNFalpha production in LPS-stimulated whole blood (unknown origin) | ChEMBL. | 18271520 |
| IC50 (functional) | = 0.7 nM | Inhibition of LPS-stimulated TNF-alpha production in monocyte cells | ChEMBL. | 12482439 |
| IC50 (functional) | = 0.7 nM | Suppression of TNFalpha production in LPS-stimulated whole blood (unknown origin) | ChEMBL. | 18271520 |
| T1/2 (ADMET) | = 2.8 hr | Half-life of the compound was determined in rat | ChEMBL. | 12482439 |
| Vd (ADMET) | = 18.6 l kg-1 | Volume distribution of the compound was determined in rat | ChEMBL. | 12482439 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 12482439 |
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: CHEMBL327746
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.