Detailed information for compound 933376
Basic information
Technical information
- Name: Unnamed compound
- MW: 383.254 | Formula: C16H9F4N3O4
-
H donors: 2
H acceptors: 2
LogP: 4.16
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: FC(Oc1cccc(c1)C(=O)Nc1[nH]c2c(n1)cc1c(c2)OC(O1)(F)F)F
- InChi: 1S/C16H9F4N3O4/c17-14(18)25-8-3-1-2-7(4-8)13(24)23-15-21-9-5-11-12(6-10(9)22-15)27-16(19,20)26-11/h1-6,14H,(H2,21,22,23,24)
- InChiKey: MESYSWLGSUWXIQ-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 |
|---|---|---|---|
| Rattus norvegicus | Casein kinase I delta | Starlite/ChEMBL | References |
| Homo sapiens | casein kinase 1, epsilon | 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 |
|---|---|---|---|---|---|
| Onchocerca volvulus | Casein kinase I delta | 415 aa | 339 aa | 21.2 % | |
| Leishmania donovani | casein kinase I, putative | Casein kinase I delta | 415 aa | 336 aa | 44.6 % |
| Leishmania infantum | casein kinase I, putative | Casein kinase I delta | 415 aa | 336 aa | 44.3 % |
| Leishmania braziliensis | casein kinase I, putative | Casein kinase I delta | 415 aa | 334 aa | 44.6 % |
| Schistosoma japonicum | Casein kinase I isoform alpha, putative | Casein kinase I delta | 415 aa | 357 aa | 55.7 % |
| Leishmania mexicana | casein kinase I, putative | Casein kinase I delta | 415 aa | 339 aa | 45.4 % |
| Giardia lamblia | Kinase, NEK | Casein kinase I delta | 415 aa | 393 aa | 21.6 % |
| Echinococcus multilocularis | tyrosine protein kinase Fps85D | Casein kinase I delta | 415 aa | 403 aa | 22.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | casein kinase, putative | 0.0092 | 1 | 1 |
| Echinococcus multilocularis | casein kinase I delta | 0.0092 | 1 | 0.5 |
| Echinococcus granulosus | casein kinase I delta | 0.0092 | 1 | 0.5 |
| Loa Loa (eye worm) | CK1/CK1/CK1-D protein kinase | 0.0092 | 1 | 0.5 |
| Trypanosoma cruzi | casein kinase, putative | 0.0092 | 1 | 1 |
| Echinococcus multilocularis | casein kinase i | 0.0092 | 1 | 0.5 |
| Echinococcus granulosus | casein kinase I alpha | 0.0092 | 1 | 0.5 |
| Toxoplasma gondii | casein kinase I | 0.0092 | 1 | 0.5 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0092 | 1 | 0.5 |
| Plasmodium vivax | casein kinase 1, putative | 0.0092 | 1 | 0.5 |
| Echinococcus granulosus | casein kinase i | 0.0092 | 1 | 0.5 |
| Onchocerca volvulus | 0.0092 | 1 | 1 | |
| Echinococcus granulosus | casein kinase I alpha | 0.0092 | 1 | 0.5 |
| Echinococcus multilocularis | casein kinase I delta | 0.0092 | 1 | 0.5 |
| Schistosoma mansoni | protein kinase | 0.0092 | 1 | 0.5 |
| Loa Loa (eye worm) | CK1/CK1/CK1-A protein kinase | 0.0092 | 1 | 0.5 |
| Plasmodium falciparum | casein kinase 1 | 0.0092 | 1 | 0.5 |
| Echinococcus multilocularis | casein kinase I alpha | 0.0092 | 1 | 0.5 |
| Trypanosoma brucei | casein kinase I, isoform 2 | 0.0092 | 1 | 0.5 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0092 | 1 | 0.5 |
| Trypanosoma cruzi | casein kinase, delta isoform, putative | 0.0092 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0092 | 1 | 1 |
| Echinococcus granulosus | casein kinase I delta | 0.0092 | 1 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0092 | 1 | 0.5 |
| Echinococcus multilocularis | casein kinase I alpha | 0.0092 | 1 | 0.5 |
| Trypanosoma cruzi | casein kinase, putative | 0.0092 | 1 | 1 |
| Echinococcus granulosus | casein kinase I alpha | 0.0092 | 1 | 0.5 |
| Brugia malayi | casein kinase I | 0.0092 | 1 | 0.5 |
| Trypanosoma cruzi | casein kinase, putative | 0.0092 | 1 | 1 |
| Echinococcus multilocularis | casein kinase I alpha | 0.0092 | 1 | 0.5 |
| Leishmania major | casein kinase, putative | 0.0092 | 1 | 0.5 |
| Loa Loa (eye worm) | CK1/CK1/CK1-A protein kinase | 0.0092 | 1 | 0.5 |
| Entamoeba histolytica | casein kinase, putative | 0.0092 | 1 | 0.5 |
| Entamoeba histolytica | casein kinase 1, putative | 0.0092 | 1 | 0.5 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0092 | 1 | 0.5 |
| Giardia lamblia | Kinase, CK1 Casein kinase | 0.0092 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.18 uM | Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography | ChEMBL. | 25191940 |
| IC50 (binding) | = 0.26 uM | Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography | ChEMBL. | 25191940 |
| IC50 (binding) | = 0.32 uM | Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography | ChEMBL. | 25191940 |
| Inhibition (binding) | Inhibition of GST-tagged human CK1gamma3 expressed in Escherichia coli assessed as residual enzyme activity at 10 uM using using GST-p53 (1 to 64 residues) substrate by SDS-PAGE based autoradiography | ChEMBL. | 25191940 |
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: CHEMBL3337851
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.