Detailed information for compound 1964912

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.427 | Formula: C22H22FN3O3
  • H donors: 3 H acceptors: 2 LogP: 2.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H]1CC2(CCC2)Oc2c1cc(F)cc2)Nc1ccc2c(c1)NC(=O)CC2
  • InChi: 1S/C22H22FN3O3/c23-14-4-6-19-16(10-14)18(12-22(29-19)8-1-9-22)26-21(28)24-15-5-2-13-3-7-20(27)25-17(13)11-15/h2,4-6,10-11,18H,1,3,7-9,12H2,(H,25,27)(H2,24,26,28)/t18-/m0/s1
  • InChiKey: UNTLHSLTNANOJC-SFHVURJKSA-N  


Substructure search Similarity search

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 transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis cyclin D, putative 0.0168 0.2605 0.4411
Echinococcus multilocularis cyclin dependent kinase 0.0137 0.1954 0.1076
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0518 1 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.01 0.1169 0.0206
Trichomonas vaginalis cyclins, putative 0.0324 0.5906 1
Echinococcus multilocularis cyclins 0.0168 0.2605 0.1798
Loa Loa (eye worm) malate dehydrogenase 0.0182 0.2905 0.2131
Trichomonas vaginalis CMGC family protein kinase 0.0137 0.1954 0.3308
Echinococcus multilocularis cyclins 0.0168 0.2605 0.1798
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.01 0.1169 0.1912
Echinococcus granulosus cyclins 0.0168 0.2605 0.1798
Loa Loa (eye worm) hypothetical protein 0.0156 0.2367 0.1534
Echinococcus granulosus cyclins 0.0168 0.2605 0.1798
Trichomonas vaginalis cyclins, putative 0.0168 0.2605 0.4411
Trypanosoma cruzi cyclin 6, putative 0.0324 0.5906 1
Echinococcus multilocularis malate dehydrogenase 0.0182 0.2905 0.2131
Echinococcus multilocularis protein kinase shaggy 0.01 0.1169 0.0206
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Echinococcus multilocularis cyclin dependent kinase 1 0.0137 0.1954 0.1076
Onchocerca volvulus 0.0324 0.5906 1
Brugia malayi intracellular kinase 0.01 0.1169 0.0206
Echinococcus multilocularis cyclins 0.0168 0.2605 0.1798
Schistosoma mansoni serine/threonine protein kinase 0.0137 0.1954 0.1076
Trypanosoma brucei protein kinase, putative 0.01 0.1169 0.0377
Loa Loa (eye worm) hypothetical protein 0.0324 0.5906 0.5459
Echinococcus multilocularis cyclin dependent kinase 1 0.0137 0.1954 0.1076
Trypanosoma brucei glycosomal malate dehydrogenase 0.0182 0.2905 0.3904
Trichomonas vaginalis CMGC family protein kinase 0.0137 0.1954 0.3308
Trypanosoma cruzi cdc2-related kinase 1 0.0137 0.1954 0.1971
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0182 0.2905 0.3904
Trichomonas vaginalis cyclin A, putative 0.0324 0.5906 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0091 0.0983 0.1665
Giardia lamblia Hypothetical protein 0.0168 0.2605 0.3294
Trichomonas vaginalis cyclin B3, putative 0.0168 0.2605 0.4411
Loa Loa (eye worm) CMGC/GSK protein kinase 0.01 0.1169 0.0206
Giardia lamblia Kinase, CMGC CDK 0.0137 0.1954 0.1971
Trichomonas vaginalis cyclin B, putative 0.0324 0.5906 1
Trypanosoma cruzi cdc2-related kinase 1 0.0137 0.1954 0.1971
Echinococcus multilocularis cyclin dependent kinase 5 0.0137 0.1954 0.1076
Plasmodium falciparum cyclin 0.0168 0.2605 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.01 0.1169 0.0206
Echinococcus granulosus protein kinase shaggy 0.01 0.1169 0.0206
Trypanosoma brucei cdc2-related kinase 1 0.0137 0.1954 0.1971
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.01 0.1169 0.0377
Giardia lamblia Kinase, CMGC GSK 0.01 0.1169 0.0377
Plasmodium vivax protein kinase Crk2 0.0137 0.1954 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0137 0.1954 0.1076
Trichomonas vaginalis cyclins, putative 0.0324 0.5906 1
Giardia lamblia Kinase, CMGC GSK 0.01 0.1169 0.0377
Trichomonas vaginalis cyclins, putative 0.0197 0.3221 0.5453
Echinococcus granulosus cyclin dependent kinase 0.0137 0.1954 0.1076
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Echinococcus granulosus cyclins 0.0168 0.2605 0.1798
Trichomonas vaginalis cyclin B, putative 0.0324 0.5906 1
Leishmania major malate dehydrogenase 0.0182 0.2905 0.3904
Loa Loa (eye worm) cyclin domain-containing protein 0.0518 1 1
Echinococcus multilocularis cyclins 0.0168 0.2605 0.1798
Schistosoma mansoni malate dehydrogenase 0.0182 0.2905 0.2131
Leishmania major mitochondrial malate dehydrogenase 0.0182 0.2905 0.3904
Brugia malayi Cyclin, N-terminal domain containing protein 0.0324 0.5906 0.5459
Trichomonas vaginalis conserved hypothetical protein 0.0168 0.2605 0.4411
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Trypanosoma cruzi malate dehydrogenase, putative 0.0182 0.2905 0.3904
Echinococcus multilocularis cyclins 0.0168 0.2605 0.1798
Echinococcus multilocularis cyclins 0.0168 0.2605 0.1798
Schistosoma mansoni serine/threonine protein kinase 0.0137 0.1954 0.1076
Plasmodium vivax glycogen synthase kinase 3, putative 0.01 0.1169 0.1912
Mycobacterium ulcerans malate dehydrogenase 0.0091 0.0983 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0137 0.1954 0.1971
Loa Loa (eye worm) hypothetical protein 0.0134 0.1903 0.102
Entamoeba histolytica cell division protein kinase 2, putative 0.0137 0.1954 0.1971
Echinococcus multilocularis cyclin b3 0.0168 0.2605 0.1798
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0091 0.0983 0.1665
Leishmania major cyclin 0.0324 0.5906 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0137 0.1954 0.1076
Echinococcus granulosus cyclin dependent kinase 5 0.0137 0.1954 0.1076
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.01 0.1169 0.0206
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0182 0.2905 0.2131
Loa Loa (eye worm) hypothetical protein 0.0324 0.5906 0.5459
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0518 1 1
Entamoeba histolytica cyclin family protein 0.0168 0.2605 0.3294
Schistosoma mansoni cyclin B3 0.0518 1 1
Echinococcus granulosus cyclins 0.0168 0.2605 0.1798
Entamoeba histolytica protein kinase domain containing protein 0.01 0.1169 0.0377
Trichomonas vaginalis CMGC family protein kinase 0.01 0.1169 0.1979
Brugia malayi Cyclin, N-terminal domain containing protein 0.0324 0.5906 0.5459
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0091 0.0983 0.5
Entamoeba histolytica protein kinase domain containing protein 0.01 0.1169 0.0377
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Giardia lamblia Cyclin A 0.0168 0.2605 0.3294
Trichomonas vaginalis CMGC family protein kinase 0.01 0.1169 0.1979
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0091 0.0983 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Leishmania major glycosomal malate dehydrogenase 0.0182 0.2905 0.3904
Toxoplasma gondii hypothetical protein 0.0127 0.1751 0.791
Trypanosoma cruzi cdc2-related kinase 3 0.0137 0.1954 0.1971
Trypanosoma cruzi CYC2-like cyclin, putative 0.0324 0.5906 1
Plasmodium falciparum glycogen synthase kinase 3 0.01 0.1169 0.1144
Echinococcus multilocularis cyclin B3 1 0.0168 0.2605 0.1798
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0137 0.1954 0.1971
Trichomonas vaginalis cyclins, putative 0.0324 0.5906 1
Brugia malayi Protein kinase domain containing protein 0.0137 0.1954 0.1076
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Trypanosoma cruzi cyclin, putative 0.0324 0.5906 1
Trypanosoma brucei cdc2-related kinase 3 0.0137 0.1954 0.1971
Entamoeba histolytica protein kinase, putative 0.01 0.1169 0.0377
Entamoeba histolytica cyclin family protein 0.0168 0.2605 0.3294
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0137 0.1954 0.1971
Trichomonas vaginalis cyclin B, putative 0.0324 0.5906 1
Echinococcus granulosus malate dehydrogenase 0.0182 0.2905 0.2131
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0324 0.5906 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0324 0.5906 1
Echinococcus multilocularis malate dehydrogenase 0.0182 0.2905 0.2131
Plasmodium falciparum protein kinase 5 0.0137 0.1954 0.5983
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.01 0.1169 0.0206
Entamoeba histolytica cyclin, putative 0.0324 0.5906 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0137 0.1954 0.1076
Echinococcus multilocularis cyclins 0.0168 0.2605 0.1798
Echinococcus granulosus cyclin dependent kinase 1 0.0137 0.1954 0.1076
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0091 0.0983 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0091 0.0983 0.1665
Echinococcus granulosus cyclins 0.0168 0.2605 0.1798
Trichomonas vaginalis cyclin B, putative 0.0324 0.5906 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Trichomonas vaginalis cyclin D, putative 0.0168 0.2605 0.4411
Echinococcus granulosus cyclin b3 0.0168 0.2605 0.1798
Trypanosoma brucei mitotic cyclin 6 0.0324 0.5906 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0182 0.2905 0.3904
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Echinococcus multilocularis cyclin B 0.0324 0.5906 0.5459
Echinococcus granulosus cyclin B3 1 0.0168 0.2605 0.1798
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0137 0.1954 0.1076
Echinococcus granulosus malate dehydrogenase 0.0182 0.2905 0.2131
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0137 0.1954 1
Trypanosoma cruzi cyclin, putative 0.0324 0.5906 1
Chlamydia trachomatis malate dehydrogenase 0.0091 0.0983 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Entamoeba histolytica cell division protein kinase 2, putative 0.0137 0.1954 0.1971
Entamoeba histolytica cyclin, putative 0.0168 0.2605 0.3294
Trichomonas vaginalis cyclins, putative 0.0324 0.5906 1
Schistosoma mansoni cyclin B 0.0324 0.5906 0.5459
Trichomonas vaginalis cyclin B, putative 0.0168 0.2605 0.4411
Trichomonas vaginalis CMGC family protein kinase 0.0137 0.1954 0.3308
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Brugia malayi cell division control protein 2 homolog 0.0137 0.1954 0.1076
Echinococcus granulosus cyclin B 0.0324 0.5906 0.5459
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0182 0.2905 0.3904
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0091 0.0983 0.1665
Giardia lamblia Kinase, CMGC CDK 0.0137 0.1954 0.1971
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.01 0.1169 0.0377
Schistosoma mansoni cyclins 0.0168 0.2605 0.1798
Trichomonas vaginalis malate dehydrogenase, putative 0.0091 0.0983 0.1665
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0182 0.2905 0.3904

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 86 nM BindingDB_Patents: Activation Assay. The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity. 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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