Detailed information for compound 1996282
Basic information
Technical information
- Name: Unnamed compound
- MW: 340.38 | Formula: C17H20N6O2
-
H donors: 3
H acceptors: 4
LogP: 1.1
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CO[C@H](CNC(=O)Nc1ncc2c(c1)[nH]nc2c1ccnc(c1)C)C
- InChi: 1S/C17H20N6O2/c1-10-6-12(4-5-18-10)16-13-9-19-15(7-14(13)22-23-16)21-17(24)20-8-11(2)25-3/h4-7,9,11H,8H2,1-3H3,(H,22,23)(H2,19,20,21,24)/t11-/m0/s1
- InChiKey: LROBIDLTYPALCY-NSHDSACASA-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 1 | 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 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | calcium-activated potassium channel | 0.0313 | 1 | 1 |
| Plasmodium vivax | choline kinase, putative | 0.0262 | 0.7964 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.0124 | 0.2479 | 0.3114 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0313 | 1 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0124 | 0.2479 | 0.2479 |
| Plasmodium falciparum | choline kinase | 0.0262 | 0.7964 | 0.5 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0313 | 1 | 1 |
| Schistosoma mansoni | calcium-activated potassium channel | 0.0247 | 0.7393 | 0.7393 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0 | 0.5 |
| Loa Loa (eye worm) | choline/ethanolamine kinase | 0.0262 | 0.7964 | 0.7964 |
| Echinococcus granulosus | acetylcholinesterase | 0.0124 | 0.2479 | 0.2479 |
| Loa Loa (eye worm) | hypothetical protein | 0.013 | 0.2739 | 0.2739 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0124 | 0.2479 | 0.2479 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0 | 0.5 |
| Echinococcus multilocularis | small conductance calcium activated potassium | 0.0313 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0117 | 0.2207 | 0.2207 |
| Toxoplasma gondii | phosphotransferase enzyme family protein | 0.0262 | 0.7964 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0124 | 0.2479 | 0.2479 |
| Brugia malayi | Carboxylesterase family protein | 0.0124 | 0.2479 | 0.3114 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0 | 0.5 |
| Echinococcus multilocularis | choline:ethanolamine kinase | 0.0262 | 0.7964 | 0.7964 |
| Echinococcus granulosus | acetylcholinesterase | 0.0124 | 0.2479 | 0.2479 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0124 | 0.2479 | 0.2479 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0124 | 0.2479 | 0.2479 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0124 | 0.2479 | 0.2479 |
| Brugia malayi | Choline/ethanolamine kinase family protein | 0.0262 | 0.7964 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0124 | 0.2479 | 0.2479 |
| Loa Loa (eye worm) | hypothetical protein | 0.0124 | 0.2479 | 0.2479 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0124 | 0.2479 | 0.2479 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0 | 0.5 |
| Echinococcus granulosus | choline:ethanolamine kinase | 0.0262 | 0.7964 | 0.7964 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.9449 nM | BindingDB_Patents: IMAP-FP Assay. 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. To each well of a black Corning 384-well plate (Corning Catalog #3575), 7.5 mL of compound (3333 fold dilution in final assay volume of 25 uL) was dispensed, followed by the addition of 15 uL of kinase buffer (tween containing kinase buffer, Molecular Devices) containing 0.0364 ng/mL (0.833 nM) of phosphorylated active hERK2 enzyme. Following a 15 minute compound & enzyme 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. | 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: CHEMBL3663048
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.