Detailed information for compound 114347
Basic information
Technical information
- Name: Unnamed compound
- MW: 512.576 | Formula: C26H33FN6O4
-
H donors: 3
H acceptors: 4
LogP: 2.31
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: CCCNC(=O)[C@]1(C)CO[C@H](OC1)c1[nH]c(c(n1)c1ccc(cc1)F)c1ccnc(n1)NCCCOC
- InChi: 1S/C26H33FN6O4/c1-4-11-28-24(34)26(2)15-36-23(37-16-26)22-32-20(17-6-8-18(27)9-7-17)21(33-22)19-10-13-30-25(31-19)29-12-5-14-35-3/h6-10,13,23H,4-5,11-12,14-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31)/t23-,26-
- InChiKey: KGUYOFKQHDMARG-OJBMAJLDSA-N
Network
Hover on a compound node to display the structore
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 | References | |
| Mus musculus | mitogen-activated protein kinase 13 | Starlite/ChEMBL | References |
| Mus musculus | mitogen-activated protein kinase 14 | References | |
| Mus musculus | mitogen-activated protein kinase 12 | Starlite/ChEMBL | References |
| Homo sapiens | mitogen-activated protein kinase 13 | Starlite/ChEMBL | References |
| Mus musculus | mitogen-activated protein kinase 11 | References | |
| Homo sapiens | mitogen-activated protein kinase 12 | References | |
| Homo sapiens | mitogen-activated protein kinase 11 | 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 13 | 366 aa | 371 aa | 31.0 % |
| 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 14 | 360 aa | 336 aa | 33.3 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 11 | 364 aa | 361 aa | 33.2 % |
| 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 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 12 | 367 aa | 363 aa | 32.0 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 11 | 364 aa | 361 aa | 33.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Giardia lamblia | Nitric oxide synthase, inducible | 0.1338 | 0.8159 | 0.5 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0749 | 0.1841 | 0.5 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.151 | 1 | 1 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.151 | 1 | 0.5 |
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.1338 | 0.8159 | 0.8159 |
| Brugia malayi | FAD binding domain containing protein | 0.0932 | 0.3805 | 0.3805 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0914 | 0.3604 | 0.3604 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.151 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0578 | 0 | 0.5 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.151 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0578 | 0 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.151 | 1 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0749 | 0.1841 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.0932 | 0.3805 | 0.5 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.151 | 1 | 1 |
| Leishmania major | cytochrome P450 reductase, putative | 0.1338 | 0.8159 | 0.8159 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.151 | 1 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0932 | 0.3805 | 0.2407 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.1338 | 0.8159 | 0.8159 |
| Trypanosoma cruzi | p450 reductase, putative | 0.151 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0932 | 0.3805 | 0.3805 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0761 | 0.1964 | 0.0151 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.151 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0914 | 0.3604 | 0.3604 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.151 | 1 | 1 |
| Leishmania major | mitogen-activated protein kinase 3, putative,map kinase 3, putative | 0.0914 | 0.3604 | 0.3604 |
| Brugia malayi | FAD binding domain containing protein | 0.151 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.1338 | 0.8159 | 0.5 |
| Echinococcus multilocularis | methionine synthase reductase | 0.0932 | 0.3805 | 0.0315 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.151 | 1 | 1 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.151 | 1 | 1 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.151 | 1 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.151 | 1 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.151 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0578 | 0 | 0.5 |
| Loa Loa (eye worm) | CMGC/MAPK/P38 protein kinase | 0.0914 | 0.3604 | 0.3604 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.151 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.151 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0578 | 0 | 0.5 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.151 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0578 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.151 | 1 | 1 |
| Trypanosoma brucei | mitogen-activated protein kinase 3, putative | 0.0914 | 0.3604 | 0.3604 |
| Brugia malayi | P38 map kinase family protein 2 | 0.0914 | 0.3604 | 0.3604 |
| Leishmania major | p450 reductase, putative | 0.151 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.151 | 1 | 1 |
| Echinococcus granulosus | methionine synthase reductase | 0.0932 | 0.3805 | 0.0315 |
| Treponema pallidum | flavodoxin | 0.0578 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AUC (ADMET) | = 738 ng ml-1 hr-1 | PK study of the compound was carried to determine AUC (area under curve) value in rat | ChEMBL. | 12014955 |
| Cp max (ADMET) | = 270 ng ml-1 | PK study of the compound was carried to determine the relative absorption ranking in rat. | ChEMBL. | 12014955 |
| ED50 (functional) | = 6 mg kg-1 | Effective dose against LPS-stimulated Tumor necrosis factor, alpha release in mice dosed orally, 30 min prior to LPS challenge (0.1mg/kg,ip) | ChEMBL. | 12014955 |
| ED50 (functional) | = 6 mg kg-1 | Effective dose against LPS-stimulated Tumor necrosis factor, alpha release in mice dosed orally, 30 min prior to LPS challenge (0.1mg/kg,ip) | ChEMBL. | 12014955 |
| IC50 (functional) | = 3.5 nM | Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1) | ChEMBL. | 12014955 |
| IC50 (functional) | = 3.5 nM | Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1) | ChEMBL. | 12014955 |
| IC50 (binding) | = 6 nM | Inhibition of murine Mitogen-activated protein kinase p38 | ChEMBL. | 12014955 |
| IC50 (binding) | = 6 nM | Inhibition of murine Mitogen-activated protein kinase p38 | ChEMBL. | 12014955 |
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: CHEMBL308203
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.