TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 449.449 | Formula: C20H18F3N5O2S
H donors: 2 H acceptors: 5 LogP: 2.73 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#CC1(CC1)c1cc(CCNS(=O)(=O)C)cc(c1)c1ccnc2c1c(n[nH]2)C(F)(F)F
InChi: 1S/C20H18F3N5O2S/c1-31(29,30)26-7-2-12-8-13(10-14(9-12)19(11-24)4-5-19)15-3-6-25-18-16(15)17(27-28-18)20(21,22)23/h3,6,8-10,26H,2,4-5,7H2,1H3,(H,25,27,28)
InChiKey: MGKQPZFQZLLPPL-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, epsilon	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	protein kinase C II.	Get druggable targets OG5_129314	All targets in OG5_129314
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus multilocularis	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K06068 novel protein kinase C, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Protein kinase C epsilon type, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.035	0.0492
Brugia malayi	jmjC domain containing protein	0.0015	0.0374	0.0527
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0374	0.0527
Toxoplasma gondii	thioredoxin reductase	0.0046	0.2625	1
Echinococcus granulosus	protein kinase c epsilon type	0.0102	0.6801	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.3447	0.5056
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0424	0.1561
Schistosoma mansoni	jumonji domain containing protein	0.0015	0.0374	0.0358
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.3447	0.3436
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.3447	0.5056
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0424	0.5
Trichomonas vaginalis	glutathione reductase, putative	0.0016	0.0424	1
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0104	0.6941	0.8837
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0424	0.1561
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0424	0.06
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0102	0.6801	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0094	0.6152	0.9043
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.2625	0.3845
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.7799	1
Echinococcus granulosus	protein kinase C gamma type	0.0012	0.0128	0.0165
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0016	0.0424	1
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0015	0.0374	0.137
Echinococcus multilocularis	JmjC domain containing protein 4	0.0015	0.0374	0.0527
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0016	0.0424	0.0222
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0015	0.0374	0.0358
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.2625	0.2985
Echinococcus multilocularis	protein kinase c epsilon type	0.0102	0.6801	1
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.2625	0.3845
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0015	0.0374	0.0527
Mycobacterium tuberculosis	Probable dehydrogenase	0.0104	0.6941	0.8837
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0084	0.5408	1
Plasmodium vivax	glutathione reductase, putative	0.0046	0.2625	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0012	0.0114	0.0144
Echinococcus granulosus	JmjC domain containing protein 4	0.0015	0.0374	0.0527
Echinococcus multilocularis	serine threonine protein kinase	0.0012	0.0128	0.0165
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.2625	1
Treponema pallidum	NADH oxidase	0.0016	0.0424	0.5
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0424	0.1561
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0016	0.0424	0.0222
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0012	0.0114	0.0144
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0424	0.06
Brugia malayi	jmjC domain containing protein	0.0015	0.0374	0.0527
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0015	0.0374	0.137
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0016	0.0424	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.3447	0.5056
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0374	0.0527
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0424	0.5
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0016	0.0424	0.0325
Plasmodium falciparum	thioredoxin reductase	0.0046	0.2625	1
Brugia malayi	Cytochrome P450 family protein	0.0015	0.035	0.0492
Brugia malayi	Cytochrome P450 family protein	0.0015	0.035	0.0492
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0015	0.0374	0.0105
Schistosoma mansoni	protein phosphatase 2C	0.0015	0.0374	0.0358
Echinococcus granulosus	protein kinase c iota type	0.0018	0.0554	0.0792
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.2625	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.3447	0.5056
Echinococcus granulosus	jumonji domain containing 1A	0.0015	0.0374	0.0527
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.7799	1
Brugia malayi	jmjC domain containing protein	0.0015	0.0374	0.0527
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.3447	0.3436
Leishmania major	trypanothione reductase	0.0046	0.2625	1
Trypanosoma brucei	trypanothione reductase	0.0046	0.2625	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0035	0.0028
Schistosoma mansoni	phosphatidylserine receptor	0.0015	0.0374	0.0358
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0015	0.0374	0.0105
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Schistosoma mansoni	serine/threonine protein kinase	0.0102	0.6801	0.6795
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0374	0.0527
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0665	0.065
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0016	0.0424	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0374	0.0527
Echinococcus granulosus	serine:threonine protein kinase N2	0.0084	0.5408	0.7947
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0104	0.6941	0.8837
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.3447	0.5056
Trichomonas vaginalis	mercuric reductase, putative	0.0016	0.0424	1
Echinococcus multilocularis	protein kinase c iota type	0.0018	0.0554	0.0792
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0015	0.0374	0.0527
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.7799	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0424	0.0408
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Brugia malayi	protein kinase C II.	0.0102	0.6801	1
Schistosoma mansoni	phd/f-box containing protein	0.0015	0.0374	0.0358
Leishmania major	hypothetical protein, conserved	0.0015	0.0374	0.0105
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0424	0.1561
Brugia malayi	jmjC domain containing protein	0.0057	0.3447	0.5056
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0104	0.6941	0.8837
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0424	0.1561
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0016	0.0424	0.0325
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0016	0.0424	1
Brugia malayi	glutathione reductase	0.0046	0.2625	0.3845
Brugia malayi	jmjC domain containing protein	0.0057	0.3447	0.5056
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.3447	0.3436
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0019	0.0665	0.0957
Trypanosoma brucei	cytochrome P450, putative	0.0015	0.035	0.1278
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0016	0.0424	1
Schistosoma mansoni	atypical protein kinase C	0.0018	0.0554	0.0538
Brugia malayi	Thioredoxin reductase	0.0046	0.2625	0.3845
Echinococcus granulosus	phd:f box containing protein	0.0015	0.0374	0.0527
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0104	0.6941	0.8837
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0374	0.0527
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0424	0.0325
Loa Loa (eye worm)	glutathione reductase	0.0046	0.2625	0.3845
Echinococcus multilocularis	lysine specific demethylase 6a	0.0015	0.0374	0.0527
Echinococcus granulosus	Protein kinase C brain isozyme	0.0019	0.0665	0.0957
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0424	0.1561
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0016	0.0424	0.0222
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.035	0.0492
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0424	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.7799	1
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0665	0.065
Mycobacterium tuberculosis	Probable reductase	0.0104	0.6941	0.8837
Plasmodium falciparum	glutathione reductase	0.0046	0.2625	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.035	0.0492
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.2625	0.3845
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0015	0.0374	0.137
Plasmodium falciparum	thioredoxin reductase	0.0016	0.0424	0.0222
Plasmodium falciparum	glutathione reductase	0.0016	0.0424	0.0222
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0424	0.06
Echinococcus multilocularis	phd:f box containing protein	0.0015	0.0374	0.0527
Echinococcus multilocularis	jumonji domain containing 1A	0.0015	0.0374	0.0527
Trypanosoma cruzi	trypanothione reductase, putative	0.0016	0.0424	0.0325
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0016	0.0387
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0374	0.0527
Echinococcus granulosus	lysine specific demethylase 6a	0.0015	0.0374	0.0527
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0424	0.0325
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0424	0.0325
Brugia malayi	jmjC domain containing protein	0.0015	0.0374	0.0527

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 7 uM	Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH	ChEMBL.	24939756
Ki (binding)	= 50 nM	Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay	ChEMBL.	24939756

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: CHEMBL3310285

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 916942