Detailed information for compound 1690358
Basic information
Technical information
- Name: Unnamed compound
- MW: 335.36 | Formula: C18H17N5O2
-
H donors: 3
H acceptors: 3
LogP: 1.88
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cnc(nc1c1cc2c([nH]1)CCNC2=O)Nc1ccccc1
- InChi: 1S/C18H17N5O2/c1-25-15-10-20-18(21-11-5-3-2-4-6-11)23-16(15)14-9-12-13(22-14)7-8-19-17(12)24/h2-6,9-10,22H,7-8H2,1H3,(H,19,24)(H,20,21,23)
- InChiKey: KEEOFKPCOCGLAA-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 | casein kinase 1, delta | Starlite/ChEMBL | References |
| Homo sapiens | casein kinase 1, alpha 1 | Starlite/ChEMBL | References |
| Homo sapiens | glycogen synthase kinase 3 beta | Starlite/ChEMBL | References |
| Homo sapiens | casein kinase 1, gamma 2 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Protein kinase domain containing protein | casein kinase 1, alpha 1 | 365 aa | 307 aa | 24.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | casein kinase 1, putative | 0.0093 | 1 | 1 |
| Echinococcus granulosus | casein kinase i | 0.0093 | 1 | 1 |
| Loa Loa (eye worm) | protein kinase domain-containing protein | 0.0074 | 0.4395 | 0.4395 |
| Echinococcus multilocularis | casein kinase I delta | 0.0093 | 1 | 1 |
| Loa Loa (eye worm) | CK1/CK1/CK1-A protein kinase | 0.0093 | 1 | 1 |
| Leishmania major | casein kinase, putative | 0.0093 | 1 | 1 |
| Echinococcus granulosus | casein kinase I gamma | 0.0074 | 0.4395 | 0.4395 |
| Echinococcus multilocularis | casein kinase I alpha | 0.0093 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0093 | 1 | 1 |
| Plasmodium falciparum | casein kinase 1 | 0.0093 | 1 | 1 |
| Echinococcus multilocularis | casein kinase I alpha | 0.0093 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0093 | 1 | 1 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0093 | 1 | 1 |
| Schistosoma mansoni | protein kinase | 0.0093 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0093 | 1 | 1 |
| Onchocerca volvulus | 0.0093 | 1 | 1 | |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0093 | 1 | 1 |
| Echinococcus granulosus | casein kinase I alpha | 0.0093 | 1 | 1 |
| Giardia lamblia | Kinase, CK1 Casein kinase | 0.0093 | 1 | 1 |
| Entamoeba histolytica | casein kinase 1, putative | 0.0093 | 1 | 1 |
| Echinococcus multilocularis | casein kinase I delta | 0.0093 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0074 | 0.4395 | 0.4395 |
| Toxoplasma gondii | casein kinase I | 0.0093 | 1 | 1 |
| Loa Loa (eye worm) | CK1/CK1/CK1-D protein kinase | 0.0093 | 1 | 1 |
| Echinococcus multilocularis | casein kinase I alpha | 0.0093 | 1 | 1 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0093 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0093 | 1 | 1 |
| Loa Loa (eye worm) | CK1/CK1/CK1-A protein kinase | 0.0093 | 1 | 1 |
| Echinococcus granulosus | casein kinase I delta | 0.0093 | 1 | 1 |
| Onchocerca volvulus | 0.0091 | 0.939 | 0.939 | |
| Trypanosoma brucei | casein kinase I, isoform 2 | 0.0093 | 1 | 1 |
| Entamoeba histolytica | casein kinase, putative | 0.0093 | 1 | 1 |
| Echinococcus granulosus | casein kinase I delta | 0.0093 | 1 | 1 |
| Echinococcus multilocularis | casein kinase I gamma | 0.0074 | 0.4395 | 0.4395 |
| Trypanosoma cruzi | casein kinase, delta isoform, putative | 0.0093 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0093 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0074 | 0.4395 | 0.4395 |
| Loa Loa (eye worm) | casein kinase | 0.0072 | 0.3784 | 0.3784 |
| Echinococcus granulosus | casein kinase I alpha | 0.0093 | 1 | 1 |
| Brugia malayi | casein kinase I | 0.0093 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0093 | 1 | 1 |
| Echinococcus granulosus | casein kinase I alpha | 0.0093 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, delta isoform, putative | 0.0091 | 0.939 | 0.939 |
| Echinococcus multilocularis | casein kinase i | 0.0093 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.008 uM | Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP | ChEMBL. | 24900428 |
| IC50 (binding) | = 0.016 uM | Inhibition of GSK3beta | ChEMBL. | 24900428 |
| IC50 (binding) | = 0.022 uM | Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP | ChEMBL. | 24900428 |
| IC50 (binding) | = 0.054 uM | Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP | ChEMBL. | 24900428 |
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: CHEMBL2203556
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.