TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.565 | Formula: C25H26N4OS
H donors: 2 H acceptors: 2 LogP: 4.93 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)[nH]c(n2)c1ccc(s1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChi: 1S/C25H26N4OS/c1-17-7-8-20-21(15-17)28-24(27-20)22-9-10-23(31-22)25(30)26-19-11-13-29(14-12-19)16-18-5-3-2-4-6-18/h2-10,15,19H,11-14,16H2,1H3,(H,26,30)(H,27,28)
InChiKey: ZHHMMXHOADLRPP-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

No curated genes were found associated with this compound

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0188	0.0705
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0151	0.0677	0.4056
Mycobacterium ulcerans	acyl-CoA synthetase	0.0172	0.0806	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0192	0.0369
Leishmania major	4-coumarate:coa ligase-like protein	0.0172	0.0806	1
Echinococcus granulosus	geminin	0.0352	0.1933	0.2209
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0044	0.0165
Loa Loa (eye worm)	hypothetical protein	0.005	0.0044	0.0037
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0044	0.0102
Leishmania major	4-coumarate:coa ligase-like protein	0.0172	0.0806	1
Echinococcus granulosus	microtubule associated protein 2	0.0704	0.414	0.4767
Onchocerca volvulus	Glucosylceramidase homolog	0.0179	0.0849	0.8133
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.0192	0.0165
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0188	0.0186
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.005	0.0044	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0533	0.1136
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.0188	0.0705
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.0188	0.1896
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0188	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0188	0.0361
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.005	0.0044	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0208	0.1034	0.2261
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0134	0.0565	0.3742
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1437	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.005	0.0044	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0533	0.1136
Entamoeba histolytica	acyl-coA synthetase, putative	0.0172	0.0806	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.005	0.0044	0.0165
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0188	0.1896
Schistosoma mansoni	acetyl-CoA synthetase	0.005	0.0044	0.0037
Echinococcus multilocularis	geminin	0.0352	0.1933	0.1911
Schistosoma mansoni	sodium/calcium exchanger	0.0758	0.4478	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0151	0.0677	0.4056
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0188	0.0361
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.0192	0.0369
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0151	0.0677	0.1458
Brugia malayi	AMP-binding enzyme family protein	0.0172	0.0806	0.4862
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0128	0.0533	0.1995
Loa Loa (eye worm)	hypothetical protein	0.0172	0.0806	0.1748
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0533	0.1136
Brugia malayi	RNA binding protein	0.0074	0.0192	0.1027
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1628	0.3595
Schistosoma mansoni	cellular tumor antigen P53	0.0208	0.1034	0.2261
Onchocerca volvulus		0.0074	0.0188	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0533	0.1136
Toxoplasma gondii	ABC1 family protein	0.0074	0.0188	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.0188	0.0705
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0188	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0172	0.0806	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.0849	0.578
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.0849	0.578
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0128	0.0533	0.6421
Brugia malayi	beta-lactamase family protein	0.0074	0.0188	0.1004
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.0849	0.578
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.0192	0.1027
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0044	0.0102
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.0849	0.578
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0188	0.0361
Echinococcus multilocularis	tumor protein p63	0.1423	0.8654	0.865
Onchocerca volvulus		0.0208	0.1034	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0189	0.091	0.6213
Mycobacterium ulcerans	lipase LipD	0.0074	0.0188	0.1896
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0188	0.1037
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0121	0.0489	0.183
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1437	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.047	0.2673	1
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.005	0.0044	0.0016
Echinococcus multilocularis	sodium calcium exchanger	0.0758	0.4478	0.4462
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0172	0.0806	1
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0188	0.0361
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0188	0.0705
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0188	0.1004
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.0849	0.578
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0188	0.0361
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.005	0.0044	0.0102
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.0188	0.0705
Brugia malayi	AMP-binding enzyme family protein	0.0172	0.0806	0.4862
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.005	0.0044	0.0037
Loa Loa (eye worm)	transcription factor SMAD2	0.0244	0.1256	0.276
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0273	0.1437	0.8809
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0172	0.0806	0.3014
Loa Loa (eye worm)	hypothetical protein	0.0172	0.0806	0.1748
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0128	0.0533	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0121	0.0489	0.183
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0188	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0376	0.0783
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0044	0.0102
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0188	0.1037
Trichomonas vaginalis	glucosylceramidase, putative	0.0189	0.091	0.6213
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.005	0.0044	0.0165
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0044	0.0165
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.0188	0.0705
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0172	0.0806	0.3014
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0188	0.0361
Loa Loa (eye worm)	RNA binding protein	0.0074	0.0192	0.0369
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.005	0.0044	0.0165
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0188	0.1037
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0188	0.0705
Loa Loa (eye worm)	hypothetical protein	0.0172	0.0806	0.1748
Echinococcus granulosus	tar DNA binding protein	0.0074	0.0192	0.019
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0044	0.0165
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0188	0.1037
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.0376	0.2178
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0044	0.0165
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1437	1
Echinococcus granulosus	tumor protein p63	0.1423	0.8654	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0172	0.0806	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.0192	0.0369
Loa Loa (eye worm)	hypothetical protein	0.005	0.0044	0.0037
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0172	0.0806	1
Brugia malayi	beta-lactamase family protein	0.0074	0.0188	0.1004
Loa Loa (eye worm)	solute carrier family 8	0.0758	0.4478	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0172	0.0806	1
Leishmania major	hypothetical protein, conserved	0.0074	0.0188	0.1896
Echinococcus granulosus	sodium calcium exchanger	0.0758	0.4478	0.5159
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0121	0.0489	0.183
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0188	0.0361
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0188	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0172	0.0806	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.0849	0.578
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0273	0.1437	0.3167
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0121	0.0489	0.183
Brugia malayi	Sodium/calcium exchanger protein	0.0303	0.1628	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0188	0.0361
Plasmodium vivax	acyl-CoA synthetase, putative	0.0128	0.0533	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0172	0.0806	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0533	0.1136
Onchocerca volvulus		0.0074	0.0188	0.1459
Brugia malayi	MH2 domain containing protein	0.0244	0.1256	0.7677
Loa Loa (eye worm)	MH2 domain-containing protein	0.0244	0.1256	0.276
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0172	0.0806	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.0188	0.0705
Brugia malayi	TAR-binding protein	0.0074	0.0192	0.1027
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0192	0.0369
Leishmania major	4-coumarate:coa ligase-like protein	0.0172	0.0806	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.0188	0.0705
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0188	0.1896
Mycobacterium ulcerans	hypothetical protein	0.0172	0.0806	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0192	0.0369
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.005	0.0044	0.0037
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0188	0.1896
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1437	1
Schistosoma mansoni	microtubule-associated protein tau	0.0704	0.414	0.924
Brugia malayi	beta-lactamase	0.0074	0.0188	0.1004
Brugia malayi	AMP-binding enzyme family protein	0.0172	0.0806	0.4862
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.0849	0.578
Onchocerca volvulus		0.0074	0.0188	0.1459
Schistosoma mansoni	hypothetical protein	0.0352	0.1933	0.4282
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.005	0.0044	0.0165
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0172	0.0806	1
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0677	0.1458
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0172	0.0806	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0188	0.0161
Schistosoma mansoni	hypothetical protein	0.0352	0.1933	0.4282
Echinococcus multilocularis	microtubule associated protein 2	0.0704	0.414	0.4123
Trichomonas vaginalis	esterase, putative	0.0074	0.0188	0.1037
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0192	0.0369
Schistosoma mansoni	hypothetical protein	0.0103	0.0376	0.0783
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.005	0.0044	0.0019
Loa Loa (eye worm)	oxidoreductase	0.005	0.0044	0.0037
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.0188	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.0188	0.0705
Plasmodium falciparum	acyl-CoA synthetase	0.0128	0.0533	1
Mycobacterium ulcerans	beta-lactamase	0.0074	0.0188	0.1896
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.0188	0.1896
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0188	0.1037
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.005	0.0044	0.0165
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0188	0.2953
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0134	0.0565	0.3742
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0044	0.0102
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1437	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1437	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0192	0.0369
Onchocerca volvulus		0.0172	0.0806	0.7694

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -1.39 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 1.22 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 1.8 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 13 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 83 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 97 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 2.29	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -5 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 13 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 83 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 97 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 1.00739 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL579568
Search by GSK

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 603691