TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 682.681 | Formula: C39H41Cl2N5O2
H donors: 2 H acceptors: 2 LogP: 9.85 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)c(NCCCCN(CC1CC1)CCCNc1c3cc(OC)ccc3nc3c1ccc(c3)Cl)c1c(n2)cc(cc1)Cl
InChi: 1S/C39H41Cl2N5O2/c1-47-28-10-14-34-32(22-28)38(30-12-8-26(40)20-36(30)44-34)42-16-3-4-18-46(24-25-6-7-25)19-5-17-43-39-31-13-9-27(41)21-37(31)45-35-15-11-29(48-2)23-33(35)39/h8-15,20-23,25H,3-7,16-19,24H2,1-2H3,(H,42,44)(H,43,45)
InChiKey: RNDDDIAUZJAXJC-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
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0085	0.0717	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.009	0.077	0.0732
Mycobacterium ulcerans	polyketide synthase	0.0051	0.0365	0.0365
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0041	0.0035
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0152	0.1415	0.138
Brugia malayi	Bromodomain containing protein	0.0038	0.0229	0.0188
Leishmania major	4-coumarate:coa ligase-like protein	0.0085	0.0717	0.0725
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.009	0.077	0.077
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0085	0.0717	0.0717
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0041	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0216	0.0207
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0365	0.0365
Trypanosoma brucei	PAB1-binding protein , putative	0.0076	0.0624	0.8591
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0085	0.0717	0.0786
Schistosoma mansoni	acetyl-CoA synthetase	0.0085	0.0717	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0216	0.0207
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0216	0.0175
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0054	0.0398	0.0437
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0119	0.0078
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.0365	0.0365
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0041	0.0035
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0051	0.0365	0.0326
Schistosoma mansoni	hypothetical protein	0.0048	0.0333	0.0351
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0085	0.0717	0.0717
Plasmodium falciparum	ataxin-2 like protein, putative	0.0076	0.0624	0.8498
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0216	0.0237
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0216	0.2372
Toxoplasma gondii	type I fatty acid synthase, putative	0.0066	0.0521	0.683
Brugia malayi	beta-lactamase family protein	0.0037	0.0216	0.0175
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0097	0.0842	0.0804
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0274	0.0265
Trichomonas vaginalis	flap endonuclease-1, putative	0.0026	0.0101	0.0619
Trichomonas vaginalis	antibiotic synthetase, putative	0.0085	0.0717	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0041	0.0035
Entamoeba histolytica	acyl-coA synthetase, putative	0.0085	0.0717	0.9293
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0037	0.0215	0.0236
Trypanosoma cruzi	PAB1-binding protein , putative	0.0076	0.0624	0.0615
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0041	0.0035
Brugia malayi	hypothetical protein	0.0049	0.0344	0.0304
Schistosoma mansoni	hypothetical protein	0.0021	0.0046	0.004
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0085	0.0717	0.0786
Schistosoma mansoni	hypothetical protein	0.0511	0.5142	0.5561
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0333	0.0351
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1061	0.1053
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0051	0.0365	0.0401
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0041	0.0035
Brugia malayi	PHD-finger family protein	0.0025	0.009	0.0049
Leishmania major	4-coumarate:coa ligase-like protein	0.0085	0.0717	0.0725
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Leishmania major	acetyl-CoA synthetase, putative	0.0085	0.0717	0.0725
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0133	0.1214	0.1332
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0085	0.0717	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0051	0.0365	0.0401
Brugia malayi	Bromodomain containing protein	0.0075	0.0609	0.057
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.006	0.0019
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0333	0.0351
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0085	0.0717	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0054	0.0398	0.0398
Brugia malayi	beta-lactamase family protein	0.0037	0.0216	0.0175
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0034	0.0185	0.0185
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0807	0.8223	0.8899
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0085	0.0717	0.0786
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0216	0.2372
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.006	0.0019
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.006	0.0066
Mycobacterium ulcerans	acyl-CoA synthetase	0.009	0.077	0.077
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0333	0.0351
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0333	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0333	0.0325
Leishmania major	4-coumarate:coa ligase-like protein	0.0085	0.0717	0.0725
Echinococcus multilocularis	zinc finger protein	0.0019	0.0035	0.0028
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.006	0.0055
Echinococcus granulosus	geminin	0.0511	0.5142	0.5561
Mycobacterium ulcerans	thioesterase	0.0043	0.0277	0.0277
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.005	0.0349	0.0383
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0041	0.0035
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0041	0.0032
Mycobacterium ulcerans	polyketide synthase Pks9	0.0034	0.0185	0.0185
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.009	0.077	0.077
Leishmania major	acetyl-CoA synthetase, putative	0.0085	0.0717	0.0725
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.137	0.1474
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0041	0.0035
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0085	0.0717	0.9293
Onchocerca volvulus		0.0174	0.1644	1
Schistosoma mansoni	hypothetical protein	0.0511	0.5142	0.5561
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0085	0.0717	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0022	0.006	0.0051
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0085	0.0717	0.0715
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.006	0.0055
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0041	0.0035
Entamoeba histolytica	Flap nuclease, putative	0.0026	0.0101	0.12
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0216	0.0237
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0026	0.0101	0.0045
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0216	0.0237
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0051	0.0365	0.0401
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0066	0.0062
Mycobacterium ulcerans	fatty-acid-CoA ligase FadD9	0.0017	0.0009	0.0009
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.045	0.0478
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0085	0.0717	0.0725
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0085	0.0717	0.0717
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.0365	0.0401
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.009	0.077	0.0845
Toxoplasma gondii	type I fatty acid synthase, putative	0.0036	0.0212	0.1806
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0041	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0717	0.0708
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0015	0.0006
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0085	0.0717	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0717	0.0708
Schistosoma mansoni	hypothetical protein	0.0048	0.0333	0.0351
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0216	0.0224
Leishmania major	fatty acid transporter protein-like protein	0.0893	0.9116	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0038	0.0225	0.2015
Mycobacterium leprae	Polyketide synthase Pks13	0.0077	0.0629	0.069
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0188	0.1786	0.1752
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0041	0.0035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0188	0.1786	0.1925
Loa Loa (eye worm)	flap endonuclease-1	0.0026	0.0101	0.0092
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0041	0.0035
Mycobacterium leprae	POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0085	0.0717	0.0786
Onchocerca volvulus	Fatty acid synthase homolog	0.0092	0.0793	0.4691
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0041	0.0261	0.0287
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0216	0.0237
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0333	0.0351
Schistosoma mansoni	hypothetical protein	0.0048	0.0333	0.0351
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0041	0.0032
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0188	0.1786	0.1925
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0054	0.0398	0.0437
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.0398	0.0398
Mycobacterium ulcerans	lipase LipD	0.0037	0.0216	0.0216
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.009	0.077	0.0845
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0041	0.0032
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0026	0.0101	0.0044
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0041	0.0035
Toxoplasma gondii	propionate-CoA ligase	0.0085	0.0717	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0216	0.0237
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0085	0.0717	0.0786
Mycobacterium ulcerans	polyketide synthase Pks13	0.0077	0.0629	0.0629
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.006	0.006
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.006	0.0055
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0333	0.0293
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0054	0.0398	0.0437
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0978	1	1
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.0398	0.0437
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.0204	0.0212
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0041	0.0035
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0188	0.1786	0.1779
Echinococcus granulosus	flap endonuclease 1	0.0026	0.0101	0.0099
Onchocerca volvulus		0.0037	0.0216	0.1089
Schistosoma mansoni	flap endonuclease-1	0.0023	0.0075	0.0071
Onchocerca volvulus		0.0037	0.0216	0.1089
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0085	0.0717	0.0717
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0188	0.1786	0.1925
Loa Loa (eye worm)	hypothetical protein	0.0098	0.085	0.0842
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0041	0.0035
Brugia malayi	MH2 domain containing protein	0.0118	0.1061	0.1024
Echinococcus granulosus	dna polymerase eta	0.0022	0.006	0.0055
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0041	0.0032
Mycobacterium ulcerans	thioesterase TesA	0.0043	0.0277	0.0277
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0066	0.0062
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0216	0.1868
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0085	0.0717	0.0786
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Brugia malayi	AMP-binding enzyme family protein	0.0085	0.0717	0.0678
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0085	0.0717	0.0715
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.006	0.0066
Mycobacterium ulcerans	polyketide synthase	0.0054	0.0398	0.0398
Brugia malayi	AMP-binding enzyme family protein	0.0085	0.0717	0.0678
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0216	0.0216
Trichomonas vaginalis	antibiotic synthetase, putative	0.0085	0.0717	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0216	0.0237
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0085	0.0717	0.0767
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0085	0.0717	0.0786
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0041	0.0261	0.0261
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0216	0.0237
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0077	0.0629	0.069
Echinococcus multilocularis	geminin	0.0511	0.5142	0.5561
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.006	0.006
Mycobacterium ulcerans	non-ribosomal peptide synthetase	0.0017	0.0009	0.0009
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0043	0.0277	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0624	0.0616
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0041	0.0035
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0085	0.0717	0.0786
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0333	0.0351
Plasmodium vivax	ataxin-2 like protein, putative	0.0076	0.0624	0.8498
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0216	0.2372
Mycobacterium leprae	Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0009	0.001
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Brugia malayi	AMP-binding enzyme family protein	0.0133	0.1214	0.1178
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0041	0.0032
Loa Loa (eye worm)	hypothetical protein	0.007	0.0564	0.0556
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0085	0.0717	0.0786
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0133	0.1214	0.1206
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0041	0.0035
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0033	0.0178	0.126
Echinococcus multilocularis	dna polymerase eta	0.0022	0.006	0.0055
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0085	0.0717	0.0786
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0029	0.0136	0.0149
Plasmodium falciparum	ataxin-2 like protein, putative	0.0076	0.0624	0.8498
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0216	0.0207
Echinococcus multilocularis	muscleblind protein	0.0148	0.137	0.1474
Onchocerca volvulus		0.0037	0.0216	0.1089
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0041	0.0032
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0085	0.0717	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.009	0.077	0.0845
Schistosoma mansoni	FFA transport protein	0.0905	0.9239	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0216	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0254	0.0245
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0188	0.1786	0.1925
Toxoplasma gondii	ABC1 family protein	0.0037	0.0216	0.1868
Onchocerca volvulus		0.009	0.077	0.455
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0333	0.0293
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0216	0.0237
Trichomonas vaginalis	esterase, putative	0.0037	0.0216	0.2372
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0041	0.0035
Loa Loa (eye worm)	oxidoreductase	0.0085	0.0717	0.0708
Trypanosoma cruzi	PAB1-binding protein , putative	0.0076	0.0624	0.0615
Schistosoma mansoni	bromodomain containing protein	0.0063	0.0487	0.0518
Onchocerca volvulus		0.0085	0.0717	0.4214
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1415	0.1407
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0216	0.0224
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0085	0.0717	0.0717
Entamoeba histolytica	acyl-CoA synthetase, putative	0.009	0.077	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0041	0.0035
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0042	0.0268	0.0294
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0009	0.001
Brugia malayi	AMP-binding enzyme family protein	0.0085	0.0717	0.0678
Echinococcus granulosus	zinc finger protein	0.0019	0.0035	0.0028
Brugia malayi	AMP-binding enzyme family protein	0.0085	0.0717	0.0678
Schistosoma mansoni	coup transcription factor	0.002	0.0041	0.0035
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0046	0.0037
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0085	0.0717	0.0767
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0041	0.0035
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0073	0.0594	0.0651
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0216	0.0216
Leishmania major	hypothetical protein, conserved	0.0076	0.0624	0.0623
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0041	0.0032
Echinococcus granulosus	GPCR family 2	0.0048	0.0333	0.0351
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0034	0.0185	0.0203
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0216	0.2372
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0717	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0216	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0717	0.0708
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0085	0.0717	0.0717
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0041	0.0035
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0041	0.0035
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0216	0.017
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0041	0.0032
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0085	0.0717	0.0678
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0041	0.0035
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0216	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0717	0.0708
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0893	0.9116	1
Brugia malayi	beta-lactamase	0.0037	0.0216	0.0175
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0077	0.0629	0.069
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0022	0.006	0.0665
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.006	0.0055
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.228	0.2501
Loa Loa (eye worm)	fatty acid synthase	0.0051	0.0358	0.035
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0905	0.9239	1
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.009	0.077	0.077
Echinococcus multilocularis	flap endonuclease 1	0.0026	0.0101	0.0099
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0978	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0216	0.2372
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0893	0.9116	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0041	0.0035
Giardia lamblia	Flap structure-specific endonuclease	0.0026	0.0101	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0216	0.0216
Echinococcus granulosus	muscleblind protein	0.0148	0.137	0.1474
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0054	0.0398	0.0437
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0041	0.0035
Schistosoma mansoni	hypothetical protein	0.0104	0.0915	0.0981
Brugia malayi	Muscleblind-like protein	0.0148	0.137	0.1334
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0188	0.1786	0.1925
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0905	0.9239	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0085	0.0717	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0148	0.137	0.1362
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0905	0.9239	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0104	0.0915	0.0877
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0216	0.0224
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0041	0.0035
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0152	0.1415	0.138
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0018	0.0016	0.0017
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0034	0.0188	0.0193
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0041	0.0035
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0365	0.0365
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0216	0.017
Mycobacterium ulcerans	acyl-CoA synthetase	0.0085	0.0717	0.0717
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0054	0.0398	0.0437
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0085	0.0717	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0188	0.0193
Schistosoma mansoni	DNA polymerase eta	0.0022	0.006	0.0055
Brugia malayi	Flap endonuclease-1	0.0026	0.0101	0.006
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0131	0.0122
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0216	0.0216
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0041	0.0035
Echinococcus granulosus	dna polymerase kappa	0.0022	0.006	0.0055
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0066	0.0062
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0085	0.0717	0.0715
Brugia malayi	AMP-binding enzyme family protein	0.0085	0.0717	0.0678
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0365	0.0365
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0216	0.0237
Schistosoma mansoni	zinc finger protein	0.0019	0.0035	0.0028
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0043	0.0277	0.0303
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.0204	0.0212
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0041	0.0261	0.0261
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0216	0.0207
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0085	0.0717	0.0715
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.009	0.077	0.077
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.009	0.077	0.0845
Onchocerca volvulus		0.0085	0.0717	0.4214
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0905	0.9239	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0216	0.0237
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.006	0.0055
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0041	0.0035
Brugia malayi	hypothetical protein	0.0076	0.0624	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0216	0.0207
Loa Loa (eye worm)	acyl carrier protein	0.0024	0.0078	0.0069
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.009	0.077	0.0845
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0188	0.1786	0.1925
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0216	0.0224
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1061	0.1053
Toxoplasma gondii	LsmAD domain-containing protein	0.0076	0.0624	0.8498
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0085	0.0717	0.0786
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0021	0.0048	0.0053
Onchocerca volvulus		0.0133	0.1214	0.732
Mycobacterium ulcerans	hypothetical protein	0.0085	0.0717	0.0717
Leishmania major	hypothetical protein, conserved	0.0037	0.0216	0.0172
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.045	0.0478
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0188	0.1786	0.1925
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0051	0.0365	0.0401
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0026	0.0101	0.0619
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0915	0.0906
Schistosoma mansoni	hypothetical protein	0.0048	0.0333	0.0351
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0041	0.0035
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0085	0.0717	0.9293
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0216	0.0237
Loa Loa (eye worm)	hypothetical protein	0.002	0.0041	0.0032
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.005	0.0349	0.0383
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0152	0.1415	0.1407
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.006	0.0051
Mycobacterium leprae	POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE)	0.0085	0.0717	0.0786
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0034	0.0188	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0148	0.137	0.1362
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0216	0.0237
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0216	0.2372

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 0.01 uM	Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	< 0.01 uM	Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 0.01 uM	Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	< 0.01 uM	Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 0.51 uM	Cytotoxicity against human HA22T cells after 72 hrs by MTT assay	ChEMBL.	17107806
IC50 (ADMET)	= 0.72 uM	Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay	ChEMBL.	17107806
SC50 (binding)	= 2 uM	Binding affinity to Escherichia coli JM83 pUC19 DNA assessed as DNA intercalation assay	ChEMBL.	17107806

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17107806

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.

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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 420744