TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 551.722 | Formula: C34H41N5O2
H donors: 1 H acceptors: 2 LogP: 5.47 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCOc1cc(C)ccc1N1CCN(CC1)CCN1CCC(CC1)NC(=O)c1ccc(cc1)c1ccc(cc1)C#N
InChi: 1S/C34H41N5O2/c1-3-41-33-24-26(2)4-13-32(33)39-22-20-38(21-23-39)19-18-37-16-14-31(15-17-37)36-34(40)30-11-9-29(10-12-30)28-7-5-27(25-35)6-8-28/h4-13,24,31H,3,14-23H2,1-2H3,(H,36,40)
InChiKey: RRPRBBAXXUIYHP-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	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0699	0.6617
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.061	0.0452
Loa Loa (eye worm)	troponin T	0.0063	0.2993	0.2876
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.4552	1
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0007	0.0165	0.2359
Brugia malayi	Troponin I	0.0106	0.517	0.5089
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0699	0.0543
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0165	0.0362
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0699	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0165	0.0546
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0094	0.4552	0.6973
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0094	0.4552	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0651	0.6071
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.061	0.0547
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0165	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0106	0.517	0.5089
Brugia malayi	hypothetical protein	0.0063	0.2993	0.2876
Brugia malayi	Troponin T	0.0063	0.2993	0.2876
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.061	0.0452
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0165	0.0546
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.2162	0.4552
Trypanosoma brucei	polo-like protein kinase	0.0094	0.4552	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0996	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1527	0.1385
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0165	0.0362
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0996	1
Onchocerca volvulus	Troponin I homolog	0.0106	0.517	0.7955
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0165	0.0362
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0165	0.5
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0165	0.0362
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0996	1
Loa Loa (eye worm)	hypothetical protein	0.0202	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.1527	0.1385
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0165	0.0546
Echinococcus multilocularis	GPCR, family 2	0.0016	0.061	0.0547
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.2162	0.4552
Onchocerca volvulus	Troponin T, skeletal muscle homolog	0.0132	0.6456	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0996	0.0845
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0094	0.4552	0.4461
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0996	1
Schistosoma mansoni	hypothetical protein	0.0034	0.1527	0.2164
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0699	0.0543
Brugia malayi	serine/threonine-protein kinase plk-2	0.0094	0.4552	0.4461
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0996	1
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0707
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0651	0.6071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0996	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0165	0.0362
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0996	0.2189
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.4552	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0168	0.8293	1
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.0165	0.0362
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0996	1
Schistosoma mansoni	troponin t invertebrate	0.0132	0.6456	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0996	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.2317	0.2188
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.4552	0.6973
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0165	0.5
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.0165	0.0362
Echinococcus granulosus	oncosphere protein Tso22e	0.0132	0.6456	0.7741
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0996	0.2189
Loa Loa (eye worm)	troponin I	0.0106	0.517	0.5089
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0996	0.1895
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0699	0.0543
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0699	0.6421
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0165	0.0546
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.4552	1
Onchocerca volvulus	Troponin T, skeletal muscle homolog	0.0063	0.2993	0.4495
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0996	0.0845
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0996	0.1895
Brugia malayi	Troponin T	0.0063	0.2993	0.2876
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.4552	1
Echinococcus granulosus	GPCR family 2	0.0016	0.061	0.0547
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0165	0.0362
Echinococcus multilocularis	oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22	0.0132	0.6456	0.7741
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0699	0.0543
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.4552	1
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0707
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0996	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0165	0.0546
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0165	0.0546
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0707
Brugia malayi	Troponin family protein	0.0106	0.517	0.5089
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2993	0.2876
Schistosoma mansoni	hypothetical protein	0.0016	0.061	0.0707
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0094	0.4552	0.5398
Brugia malayi	Troponin T	0.0063	0.2993	0.2876
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0996	0.0845
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0996	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0699	0.0543
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0996	0.1895
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0168	0.8293	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.2317	0.2188
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0165	0.0546
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0996	0.2189
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0996	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0651	0.6071
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.061	0.0547
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0996	1
Schistosoma mansoni	troponin I	0.0106	0.517	0.7955
Schistosoma mansoni	hypothetical protein	0.0106	0.517	0.7955
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0699	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.4552	1
Schistosoma mansoni	kinase	0.0048	0.2225	0.3274
Giardia lamblia	Kinase, PLK	0.0094	0.4552	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.4552	1
Loa Loa (eye worm)	troponin	0.0063	0.2993	0.2876
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0094	0.4552	1
Schistosoma mansoni	troponin I	0.0106	0.517	0.7955
Loa Loa (eye worm)	hypothetical protein	0.0106	0.517	0.5089
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0996	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.061	0.0452
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0165	0.0546
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0996	1
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0165	0.5
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0007	0.0165	0.0362
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0165	0.0546
Schistosoma mansoni	troponin I	0.0106	0.517	0.7955
Schistosoma mansoni	troponin I	0.0106	0.517	0.7955
Onchocerca volvulus		0.0023	0.0996	0.1321
Echinococcus granulosus	troponin i	0.0106	0.517	0.6158
Loa Loa (eye worm)	hypothetical protein	0.0016	0.061	0.0452
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0165	0.0546
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0996	0.0845
Echinococcus multilocularis	troponin i	0.0106	0.517	0.6158
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0651	0.6071
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.4552	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.4552	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0699	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0094	0.4552	0.5398

Activities

Activity type	Activity value	Assay description	Source	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)	= 1.65 %	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)	= 1.91 %	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)	= 2.27 %	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)	= 3 %	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)	= 9 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 84 %	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)	= 3.67	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -1 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 3 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 9 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 84 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 5.84	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 1.42899 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: CHEMBL549072
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 593508