TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 524.94 | Formula: C24H20ClF3N2O4S
H donors: 1 H acceptors: 5 LogP: 5.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N(c1ncc(cc1Cl)C(F)(F)F)Cc1ccc(cc1)C1(C)CC1
InChi: 1S/C24H20ClF3N2O4S/c1-23(10-11-23)17-6-2-15(3-7-17)14-30(21-20(25)12-18(13-29-21)24(26,27)28)35(33,34)19-8-4-16(5-9-19)22(31)32/h2-9,12-13H,10-11,14H2,1H3,(H,31,32)
InChiKey: CJXHGYWAUTVWDA-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 M, member 8	Starlite/ChEMBL	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	transient receptor potential cation channel	transient receptor potential cation channel, subfamily M, member 8	1104 aa	1115 aa	24.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	protein kinase Crk2	0.0042	0.08	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.3811	0.3675
Onchocerca volvulus		0.0037	0.0581	1
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0037	0.0581	0.0373
Trypanosoma cruzi	casein kinase, putative	0.0037	0.0581	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0041	0.074	0.0536
Trypanosoma cruzi	cdc2-related kinase 1	0.0042	0.08	0.1224
Trypanosoma brucei	cdc2-related kinase 3	0.0042	0.08	0.0986
Echinococcus multilocularis	casein kinase I delta	0.0037	0.0581	0.0373
Entamoeba histolytica	cell division protein kinase 2, putative	0.0042	0.08	0.0986
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0042	0.08	0.0597
Schistosoma mansoni	protein kinase	0.0037	0.0581	0.0581
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2742	0.2582
Trypanosoma cruzi	casein kinase, putative	0.0037	0.0581	0.0263
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.08	0.08
Echinococcus granulosus	casein kinase I alpha	0.0037	0.0581	0.0373
Schistosoma mansoni	serine/threonine protein kinase	0.0086	0.2802	0.2802
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.011	0.3899	1
Trypanosoma cruzi	casein kinase, putative	0.0037	0.0581	0.0263
Trypanosoma cruzi	cdc2-related kinase 3	0.0042	0.08	0.1224
Giardia lamblia	Kinase, CMGC CDK	0.0042	0.08	1
Schistosoma mansoni	serine/threonine protein kinase	0.0037	0.0581	0.0581
Plasmodium falciparum	protein kinase 5	0.0042	0.08	1
Schistosoma mansoni	voltage-gated potassium channel	0.0029	0.0216	0.0216
Trichomonas vaginalis	CMGC family protein kinase	0.0042	0.08	0.1587
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.004	0.0709	0.0504
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0086	0.2802	1
Echinococcus multilocularis	dual specificity	0.0086	0.2802	0.2643
Echinococcus granulosus	dual specificity	0.0086	0.2802	0.2643
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0709	0.0709
Schistosoma mansoni	voltage-gated potassium channel	0.0134	0.5012	0.5012
Echinococcus multilocularis	casein kinase I delta	0.0037	0.0581	0.0373
Entamoeba histolytica	cell division protein kinase 2, putative	0.0042	0.08	0.0986
Trypanosoma cruzi	casein kinase, putative	0.0037	0.0581	0.0263
Echinococcus multilocularis	casein kinase i	0.0037	0.0581	0.0373
Trichomonas vaginalis	CK1 family protein kinase	0.0037	0.0581	0.0992
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0086	0.2802	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0123	0.452	1
Giardia lamblia	Kinase, CMGC CDK	0.0042	0.08	1
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.08	0.08
Echinococcus granulosus	casein kinase I delta	0.0037	0.0581	0.0373
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0243	1	1
Brugia malayi	Protein kinase domain containing protein	0.0042	0.08	0.1358
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0029	0.0216	0.0216
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0037	0.0581	0.0373
Entamoeba histolytica	protein kinase domain containing protein	0.0086	0.2802	1
Echinococcus multilocularis	casein kinase I alpha	0.0037	0.0581	0.0373
Brugia malayi	casein kinase 1, delta	0.0037	0.0581	0.0849
Schistosoma mansoni	voltage-gated potassium channel	0.0134	0.5012	0.5012
Trichomonas vaginalis	CK1 family protein kinase	0.0037	0.0581	0.0992
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0042	0.08	0.0597
Echinococcus granulosus	voltage gated potassium channel	0.004	0.0709	0.0504
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0042	0.08	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0123	0.452	0.4399
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2742	0.2582
Echinococcus granulosus	casein kinase I alpha	0.0037	0.0581	0.0373
Trypanosoma brucei	cdc2-related kinase 1	0.0042	0.08	0.0986
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.004	0.0709	0.0504
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.011	0.3899	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0042	0.08	0.0986
Trichomonas vaginalis	CMGC family protein kinase	0.0042	0.08	0.1587
Trypanosoma cruzi	cdc2-related kinase 1	0.0042	0.08	0.1224
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0086	0.2802	1
Loa Loa (eye worm)	CK1/CK1/CK1-D protein kinase	0.0037	0.0581	0.0373
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0086	0.2802	0.2643
Echinococcus granulosus	cyclin dependent kinase 1	0.0042	0.08	0.0597
Entamoeba histolytica	hypothetical protein	0.0086	0.2802	1
Entamoeba histolytica	protein kinase, putative	0.0086	0.2802	1
Trypanosoma cruzi	casein kinase, putative	0.0037	0.0581	0.0263
Echinococcus multilocularis	voltage gated potassium channel	0.004	0.0709	0.0504
Echinococcus multilocularis	casein kinase I alpha	0.0037	0.0581	0.0373
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0709	0.0709
Echinococcus granulosus	cyclin dependent kinase 5	0.0042	0.08	0.0597
Echinococcus granulosus	cyclin dependent kinase	0.0042	0.08	0.0597
Echinococcus granulosus	casein kinase i	0.0037	0.0581	0.0373
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0243	1	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0029	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.004	0.0709	0.0504
Echinococcus granulosus	casein kinase I delta	0.0037	0.0581	0.0373
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0042	0.08	0.0986
Entamoeba histolytica	protein kinase, putative	0.0086	0.2802	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0123	0.452	0.4399
Loa Loa (eye worm)	hypothetical protein	0.0116	0.4207	0.4079
Trichomonas vaginalis	CK1 family protein kinase	0.0037	0.0581	0.0992
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0029	0.0216	0.0216
Echinococcus multilocularis	cyclin dependent kinase	0.0042	0.08	0.0597
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0029	0.0216	0.0216
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0042	0.08	0.0597
Loa Loa (eye worm)	hypothetical protein	0.0243	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0042	0.08	0.1587
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.004	0.0709	0.1145
Trypanosoma cruzi	cdc2-related kinase 3	0.0042	0.08	0.1224
Echinococcus multilocularis	cyclin dependent kinase 1	0.0042	0.08	0.0597
Echinococcus multilocularis	casein kinase I alpha	0.0037	0.0581	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0116	0.4207	0.4079
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0086	0.2802	1
Echinococcus granulosus	casein kinase I alpha	0.0037	0.0581	0.0373
Echinococcus multilocularis	cyclin dependent kinase 1	0.0042	0.08	0.0597
Brugia malayi	cell division control protein 2 homolog	0.0042	0.08	0.1358
Trypanosoma cruzi	casein kinase, delta isoform, putative	0.0037	0.0581	0.0263
Brugia malayi	Protein kinase domain containing protein	0.0086	0.2802	0.6009
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0123	0.452	0.4399
Brugia malayi	casein kinase I	0.0037	0.0581	0.0849
Brugia malayi	hypothetical protein	0.0116	0.4207	0.9273
Echinococcus multilocularis	cyclin dependent kinase 5	0.0042	0.08	0.0597
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0042	0.08	0.0597
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0029	0.0216	0.0216

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	> 168 ml/min.kg	Intrinsic clearance in human liver microsomes	ChEMBL.	25455182
IC50 (binding)	= 8 nM	Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx	ChEMBL.	25455182

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

ChEMBL: CHEMBL3353602

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.

Detailed information for compound 945638