Detailed information for compound 2207895
Basic information
Technical information
- Name: Unnamed compound
- MW: 570.275 | Formula: C32H35FN6O3
-
H donors: 3
H acceptors: 4
LogP: 4.8
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1CN1C[C@H](CC[C@@H]1C(=NCC1CC1)O)N=C(c1ccc2c(c1)c(n[nH]2)c1ccnc(c1)C)O)F
- InChi: InChI=1S/C32H35FN6O3/c1-19-14-21(12-13-34-19)30-24-15-22(8-10-27(24)37-38-30)31(40)36-23-9-11-28(32(41)35-16-20-6-7-20)39(17-23)18-25-26(33)4-3-5-29(25)42-2/h3-5,8,10,12-15,20,23,28H,6-7,9,11,16-18H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)/t23-,28+/m0/s1
- InChiKey: HNKWCPXAHSXBDO-NEKDWFFYSA-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 |
|---|---|---|---|
| Mus musculus | mitogen-activated protein kinase 1 | 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 | mitogen-activated protein kinase 1 | 358 aa | 361 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.5 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.5 | 0.5 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.5 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.5 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.5 | 0.5 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.5 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.5 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.5 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.5 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 4.9 nM | BindingDB_Patents: IMAP-FP Assay. Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was determined from a 10 point (1:3 serial dilution, 3 uM starting compound concentration) titration curve using the following outlined procedure. 7.5 mL of compound (3333 fold dilution in final assay volume of 25 uL) was added to 15 uL of kinase buffer containing 0.0133 ng/mL (0.316 nM) of fully phosphorylated, mouse aERK2 enzyme. Following a 15 minute incubation, each reaction was initiated by the addition of 10 uL kinase buffer containing 2.45 uM ERK2 IMAP substrate peptides (2.25 uM-unlabeled IPTTPITTTYFFFK-COOH and 200 nM-labeled IPTTPITTTYFFFK-5FAM (5-carboxyfluorescein)-COOH), and 75 uM ATP. The final reaction in each well of 25 uL consists of 0.19 nM mouse ERK2, 900 nM unlabeled peptide, 80 nM labeled-peptide, and 30 uM ATP. Phosphorylation reactions were allowed to proceed for 40-45 minutes. | ChEMBL. | No reference |
| IC50 (binding) | = 4.9 nM | BindingDB_Patents: IMAP-FP Assay. Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was determined from a 10 point (1:3 serial dilution, 3 uM starting compound concentration) titration curve using the following outlined procedure. 7.5 mL of compound (3333 fold dilution in final assay volume of 25 uL) was added to 15 uL of kinase buffer containing 0.0133 ng/mL (0.316 nM) of fully phosphorylated, mouse aERK2 enzyme. Following a 15 minute incubation, each reaction was initiated by the addition of 10 uL kinase buffer containing 2.45 uM ERK2 IMAP substrate peptides (2.25 uM-unlabeled IPTTPITTTYFFFK-COOH and 200 nM-labeled IPTTPITTTYFFFK-5FAM (5-carboxyfluorescein)-COOH), and 75 uM ATP. The final reaction in each well of 25 uL consists of 0.19 nM mouse ERK2, 900 nM unlabeled peptide, 80 nM labeled-peptide, and 30 uM ATP. Phosphorylation reactions were allowed to proceed for 40-45 minutes. | 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: CHEMBL3908340
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.