TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 557.511 | Formula: C29H34Cl2N4O3
H donors: 2 H acceptors: 1 LogP: 6.19 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCOc1ccccc1N1CCN(CC1)CCCNC(=O)/C(=C/C=C/c1[nH]c2c(c1)cc(c(c2)Cl)Cl)/OC
InChi: 1S/C29H34Cl2N4O3/c1-3-38-27-10-5-4-9-26(27)35-16-14-34(15-17-35)13-7-12-32-29(36)28(37-2)11-6-8-22-18-21-19-23(30)24(31)20-25(21)33-22/h4-6,8-11,18-20,33H,3,7,12-17H2,1-2H3,(H,32,36)/b8-6+,28-11-
InChiKey: SJQJUYSZPOQPEY-TUNHADRTSA-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
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1099	0.2286
Treponema pallidum	bacterioferrin (TpF1)	0.0026	0.0025	0.5
Schistosoma mansoni	apoferritin-2	0.0026	0.0025	0.0034
Schistosoma mansoni	hypothetical protein	0.0063	0.0853	0.1166
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.1099	0.1503
Brugia malayi	mbt repeat family protein	0.0047	0.0501	0.108
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.1099	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0161	0.022
Echinococcus multilocularis	ferritin	0.0026	0.0025	0.0034
Brugia malayi	mbt repeat family protein	0.0047	0.0501	0.108
Mycobacterium ulcerans	lipase LipD	0.0074	0.1099	1
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.1099	1
Trypanosoma brucei	ISWI complex protein	0.0046	0.049	0.4454
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1099	0.2286
Mycobacterium ulcerans	hypothetical protein	0.0074	0.1099	1
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0501	0.0685
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0501	0.0685
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.1099	0.1077
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.1702	0.3669
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0501	0.0829
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0609	0.0833
Echinococcus multilocularis	geminin	0.0351	0.7313	1
Loa Loa (eye worm)	acetyltransferase	0.0158	0.2983	0.6877
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0052	0.0609	0.0833
Mycobacterium tuberculosis	Conserved protein	0.0074	0.1099	0.1077
Entamoeba histolytica	acetyltransferase, GNAT family	0.0041	0.0357	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.1099	1
Trypanosoma cruzi	ISWI complex protein	0.0046	0.049	0.4454
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.1099	0.1503
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.1099	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.1099	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.1099	0.1077
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.1099	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0185	0.3599	0.4922
Giardia lamblia	Histone acetyltransferase GCN5	0.0041	0.0357	0.5
Loa Loa (eye worm)	hypothetical protein	0.0215	0.4265	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0161	0.022
Echinococcus multilocularis	zinc finger protein	0.0063	0.0864	0.1181
Mycobacterium tuberculosis	Conserved protein	0.0074	0.1099	0.1077
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0647	0.1184
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0501	0.0685
Brugia malayi	beta-lactamase family protein	0.0074	0.1099	0.237
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.1099	1
Schistosoma mansoni	ferritin	0.0026	0.0025	0.0034
Loa Loa (eye worm)	bromodomain containing protein	0.0057	0.0734	0.1395
Schistosoma mansoni	hypothetical protein	0.0069	0.0989	0.1352
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0052	0.0609	0.0833
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0161	0.0347
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0501	0.0685
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.0601	0.5468
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.1702	0.3756
Trypanosoma cruzi	ISWI complex protein	0.0046	0.049	0.4454
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1099	0.2286
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.0601	0.5468
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1099	0.2286
Schistosoma mansoni	hypothetical protein	0.0351	0.7313	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.1099	1
Schistosoma mansoni	apoferritin-2	0.0026	0.0025	0.0034
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0647	0.0885
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0109	0.1895	0.2591
Echinococcus granulosus	zinc finger protein	0.0063	0.0864	0.1181
Echinococcus granulosus	ferritin	0.0026	0.0025	0.0034
Loa Loa (eye worm)	beta-lactamase	0.0074	0.1099	0.2286
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0161	0.022
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0052	0.0609	0.0833
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0185	0.3597	0.4918
Echinococcus granulosus	expressed protein	0.0026	0.0025	0.0034
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.1099	0.2286
Brugia malayi	beta-lactamase family protein	0.0074	0.1099	0.237
Schistosoma mansoni	hypothetical protein	0.0032	0.0161	0.022
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.1099	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.1099	0.1077
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.1702	0.3669
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0647	0.0885
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.1099	0.237
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0609	0.1092
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.1099	0.1503
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.1099	0.1077
Leishmania major	hypothetical protein, conserved	0.0074	0.1099	1
Schistosoma mansoni	ferritin	0.0026	0.0025	0.0034
Loa Loa (eye worm)	MBCTL1	0.0053	0.0647	0.1184
Brugia malayi	acetyltransferase, GNAT family protein	0.0158	0.2983	0.6431
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0052	0.0609	0.0833
Schistosoma mansoni	hypothetical protein	0.0046	0.049	0.0669
Plasmodium falciparum	histone acetyltransferase GCN5	0.0041	0.0357	0.5
Onchocerca volvulus		0.0074	0.1099	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0185	0.3599	0.4922
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.1099	0.1077
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0501	0.0685
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.2727	0.3729
Schistosoma mansoni	hypothetical protein	0.0351	0.7313	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0052	0.0609	0.0833
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0158	0.2983	0.4079
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0647	0.0885
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1099	0.2286
Schistosoma mansoni	hypothetical protein	0.0032	0.0161	0.022
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0609	0.0833
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0647	0.1395
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0161	0.0347
Brugia malayi	beta-lactamase	0.0074	0.1099	0.237
Loa Loa (eye worm)	PHD-finger family protein	0.0063	0.0853	0.1686
Trichomonas vaginalis	esterase, putative	0.0074	0.1099	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.1099	0.1077
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1702	0.3756
Onchocerca volvulus		0.0074	0.1099	1
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0161	0.022
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2305	0.5225
Schistosoma mansoni	ferritin light chain	0.0026	0.0025	0.0034
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.0601	0.0822
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0501	0.0685
Brugia malayi	Bromodomain containing protein	0.012	0.2139	0.4611
Schistosoma mansoni	zinc finger protein	0.0063	0.0864	0.1181
Echinococcus granulosus	GPCR family 2	0.0032	0.0161	0.022
Echinococcus multilocularis	expressed protein	0.0026	0.0025	0.0034
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0501	0.0829
Schistosoma mansoni	ferritin	0.0026	0.0025	0.0034
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0647	0.0885
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0068	0.0983	0.1344
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0161	0.022
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0989	0.2131
Mycobacterium ulcerans	beta-lactamase	0.0074	0.1099	1
Schistosoma mansoni	bromodomain containing protein	0.0196	0.3841	0.5252
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0185	0.3597	0.4918
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0109	0.1895	0.2591
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.1099	0.1077
Schistosoma mansoni	ferritin	0.0026	0.0025	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0989	0.2017
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0068	0.0983	0.1344
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.1099	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0161	0.022
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0647	0.0885
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.1099	1
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.1099	1
Mycobacterium tuberculosis	Conserved protein	0.0074	0.1099	0.1077
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.1099	0.1503
Toxoplasma gondii	ABC1 family protein	0.0074	0.1099	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.2061	0.463
Echinococcus granulosus	fetal alzheimer antigen falz	0.0068	0.0983	0.1344
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0158	0.2983	0.4079
Echinococcus granulosus	geminin	0.0351	0.7313	1
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0026	0.0025	0.5
Brugia malayi	Bromodomain containing protein	0.0232	0.4639	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0052	0.0609	0.0833
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0501	0.0685
Schistosoma mansoni	zinc finger protein	0.0046	0.049	0.0669
Brugia malayi	PHD-finger family protein	0.0079	0.1227	0.2645
Mycobacterium leprae	Probable lipase LipE	0.0074	0.1099	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.0601	0.5468
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0161	0.022
Onchocerca volvulus		0.0074	0.1099	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.0601	0.5468
Schistosoma mansoni	hypothetical protein	0.0286	0.5853	0.8003
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2435	0.5542
Schistosoma mansoni	ferritin light chain	0.0026	0.0025	0.0034
Trichomonas vaginalis	ferritin, putative	0.0026	0.0025	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1099	0.2286

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -0.07 %	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)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 1.24 %	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)	= 1.44 %	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)	= 45 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 93 %	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)	= 98 %	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)	= 10.77	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -4 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 45 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 93 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 98 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.07	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.85112 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: CHEMBL546911
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 603461