TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 662.971 | Formula: C41H67N4OP
H donors: 3 H acceptors: 1 LogP: 9.24 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: CCCCP(Cc1ccc(cc1)NC(=O)[C@H](Cc1ccccc1)N/C(=N/C1CCCCC1)/NC1CCCCC1)(CCCC)CCCC
InChi: 1S/C41H67N4OP/c1-4-7-29-47(30-8-5-2,31-9-6-3)33-35-25-27-38(28-26-35)42-40(46)39(32-34-19-13-10-14-20-34)45-41(43-36-21-15-11-16-22-36)44-37-23-17-12-18-24-37/h10,13-14,19-20,25-28,36-37,39,47H,4-9,11-12,15-18,21-24,29-33H2,1-3H3,(H,42,46)(H2,43,44,45)/t39-/m0/s1
InChiKey: OWARMURGHTZRCV-KDXMTYKHSA-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
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0046	0.0015
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0186	0.1728
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0089	0.0669	1
Echinococcus multilocularis	short transient receptor potential channel 6	0.0065	0.0383	0.0342
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.016	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0043	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0186	0.0636
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0186	0.2284
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0089	0.0669	0.7557
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0048	0.0186	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0055	0.0264	0.0222
Echinococcus multilocularis	transient receptor potential ion channel A	0.0095	0.074	0.07
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0043	0.018
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0186	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0089	0.0669	0.2231
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0043	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0036	0.004	0.0123
Echinococcus granulosus	short transient receptor potential channel 6	0.0065	0.0383	0.1807
Entamoeba histolytica	acyl-coA synthetase, putative	0.0048	0.0186	0.1699
Giardia lamblia	MRP-like ABC transporter	0.0089	0.0669	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.087	0.3043
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0046	0.0003
Plasmodium falciparum	acyl-CoA synthetase	0.0036	0.004	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0089	0.0669	0.2335
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0089	0.0669	1
Echinococcus multilocularis	expressed conserved protein	0.0099	0.0794	0.0754
Brugia malayi	ABC transporter transmembrane region family protein	0.0089	0.0669	0.7565
Schistosoma mansoni	hypothetical protein	0.0297	0.3155	1
Loa Loa (eye worm)	inositol-1	0.0037	0.0046	0.0143
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0089	0.0669	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.0089	0.0669	0.3326
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.015	0.0569
Echinococcus granulosus	Niemann Pick C1 protein	0.0106	0.087	0.4397
Echinococcus granulosus	expressed conserved protein	0.0099	0.0794	0.399
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0669	0.2335
Schistosoma mansoni	multidrug resistance protein	0.0089	0.0669	0.2011
Toxoplasma gondii	hypothetical protein	0.0271	0.2848	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.0186	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.016	0.0624
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.015	0.051
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0043	0.018
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.0046	0.0402
Giardia lamblia	Multidrug resistance-associated protein 1	0.0089	0.0669	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.0186	0.1699
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0669	0.2335
Brugia malayi	multidrug resistance related protein 1	0.0089	0.0669	0.7565
Giardia lamblia	ABC transporter, putative	0.0089	0.0669	1
Schistosoma mansoni	transient receptor potential channel	0.0098	0.0779	0.2367
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0043	0.0133
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0046	0.0046
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0046	0.001
Leishmania major	ABC-thiol transporter	0.0089	0.0669	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.004	0.0123
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0.004	0.5
Brugia malayi	mbt repeat family protein	0.0048	0.0184	0.1705
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0043	0.0205
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0043	0.231
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0186	0.1728
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0184	0.0453
Brugia malayi	Transient-receptor-potential like protein	0.0036	0.0044	0.0014
Echinococcus multilocularis	Niemann Pick C1 protein	0.0106	0.087	0.0831
Loa Loa (eye worm)	MBCTL1	0.0055	0.0264	0.091
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0046	0.0046
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.016	0.0118
Schistosoma mansoni	transient receptor potential channel	0.0065	0.0383	0.1093
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0089	0.0669	1
Echinococcus granulosus	geminin	0.0171	0.1653	0.8554
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0779	0.2724
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0043	0.0205
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.016	0.0377
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0106	0.087	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0046	0.0269
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0055	0.0264	0.2668
Entamoeba histolytica	multidrug resistance protein, putative	0.0089	0.0669	0.7557
Echinococcus granulosus	multidrug resistance associated protein 1	0.0089	0.0669	0.3326
Loa Loa (eye worm)	hypothetical protein	0.0271	0.2848	1
Entamoeba histolytica	ABC transporter, putative	0.0089	0.0669	0.7557
Onchocerca volvulus		0.0048	0.0186	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0043	0.0133
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0055	0.0264	0.0222
Schistosoma mansoni	multidrug resistance protein	0.0089	0.0669	0.2011
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0036	0.004	0.0168
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0046	0.0009
Leishmania major	p-glycoprotein e	0.0089	0.0669	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0089	0.0669	0.7557
Echinococcus multilocularis	transient receptor potential gamma protein	0.0098	0.0779	0.074
Giardia lamblia	Multidrug resistance-associated protein 1	0.0089	0.0669	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0264	0.091
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0271	0.2848	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0016	0.0069
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0089	0.0669	0.7557
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0046	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0271	0.2848	1
Loa Loa (eye worm)	hypothetical protein	0.0271	0.2848	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0194	0.1925	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0046	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0186	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0016	0.0069
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0194	0.1925	0.189
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0048	0.0186	0.078
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0048	0.0186	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.016	0.0377
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0107	0.089	0.2721
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0046	0.0269
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0016	0.0069
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0048	0.0186	1
Entamoeba histolytica	hypothetical protein	0.0089	0.0669	0.7557
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.0186	0.1699
Brugia malayi	mbt repeat family protein	0.0048	0.0184	0.1705
Echinococcus granulosus	transient receptor potential gamma protein	0.0098	0.0779	0.3914
Echinococcus granulosus	Niemann Pick C1 protein	0.0151	0.1412	0.7274
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0184	0.063
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.0184	0.075
Schistosoma mansoni	hypothetical protein	0.0171	0.1653	0.5172
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0055	0.0264	0.0709
Echinococcus granulosus	TRP transient receptor potential channel	0.0036	0.0044	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0344	0.1192
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0043	0.018
Leishmania major	pentamidine resistance protein 1	0.0089	0.0669	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0016	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0043	0.0133
Brugia malayi	CHE-14 protein	0.0045	0.015	0.1295
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.0184	0.0142
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0043	0.018
Trypanosoma cruzi	hypothetical protein	0.0068	0.0423	0.6068
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0089	0.0669	0.0629
Schistosoma mansoni	hypothetical protein	0.0044	0.0131	0.0281
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0043	0.018
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0043	0.0205
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0043	0.018
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0043	0.231
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0043	0.0133
Mycobacterium ulcerans	hypothetical protein	0.0048	0.0186	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0046	0.0046
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0184	0.0453
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0048	0.0184	0.987
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.016	0.0546
Echinococcus multilocularis	geminin	0.0171	0.1653	0.1617
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0186	0.2284
Schistosoma mansoni	multidrug resistance protein	0.0089	0.0669	0.2011
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.015	0.0108
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.0184	0.063
Schistosoma mansoni	hypothetical protein	0.0044	0.0131	0.0281
Schistosoma mansoni	transient receptor potential channel 4	0.0098	0.0779	0.2367
Schistosoma mansoni	transient receptor potential channel	0.0065	0.0383	0.1093
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.015	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0046	0.0269
Trypanosoma brucei	p-glycoprotein	0.0089	0.0669	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0055	0.0264	0.1173
Echinococcus granulosus	histone acetyltransferase MYST2	0.0055	0.0264	0.1173
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0048	0.0186	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0043	0.018
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.0186	1
Schistosoma mansoni	hypothetical protein	0.0171	0.1653	0.5172
Loa Loa (eye worm)	hypothetical protein	0.0036	0.004	0.0123
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0186	0.1728
Schistosoma mansoni	multidrug resistance protein	0.0089	0.0669	0.2011
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0043	0.018
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.2383	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0186	0.2284
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0048	0.0186	0.078
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0043	0.0205
Brugia malayi	Niemann-Pick C1 protein precursor	0.0106	0.087	1
Echinococcus multilocularis	protein patched	0.0045	0.015	0.0108
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0043	0.018
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0089	0.0669	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.0184	0.0142
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.016	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0272	0.0939
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0089	0.0669	0.7557
Schistosoma mansoni	hypothetical protein	0.0044	0.0131	0.0281
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0043	0.0133
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0089	0.0669	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0043	1
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0069	0.0431	0.1499
Trypanosoma brucei	multidrug resistance protein E	0.0089	0.0669	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0089	0.0669	0.0629
Loa Loa (eye worm)	hypothetical protein	0.0036	0.004	0.0123
Echinococcus granulosus	multidrug resistance associated protein 4	0.0068	0.0423	0.2018
Loa Loa (eye worm)	hypothetical protein	0.0045	0.015	0.051
Schistosoma mansoni	hypothetical protein	0.0044	0.0131	0.0281
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.0184	0.0453
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0046	0.0046
Echinococcus granulosus	short transient receptor potential channel 6	0.0065	0.0383	0.1807
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0186	0.0636
Echinococcus multilocularis	protein dispatched 1	0.0052	0.0227	0.0184
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0089	0.0669	1
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0036	0.0044	0.0001
Brugia malayi	Inositol-1	0.0037	0.0046	0.0035
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.0184	0.075
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.016	0.142
Loa Loa (eye worm)	hypothetical protein	0.0088	0.066	0.2305
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0043	0.0133
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.015	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0186	0.0636
Echinococcus multilocularis	short transient receptor potential channel 6	0.0065	0.0383	0.0342
Schistosoma mansoni	patched 1	0.0045	0.015	0.0344
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0089	0.0669	1
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0068	0.0423	0.0381
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0043	0.018
Echinococcus multilocularis	Niemann Pick C1 protein	0.0151	0.1412	0.1375
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.016	0.0624
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0089	0.0669	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0186	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.004	0.0123
Mycobacterium ulcerans	lipase LipD	0.0036	0.0043	0.0205
Echinococcus granulosus	transient receptor potential ion channel A	0.0095	0.074	0.3707
Onchocerca volvulus		0.0048	0.0184	0.987
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0044	0.0137

Activities

No activities found for this compound.

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: CHEMBL1199851

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1169379