TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.526 | Formula: C27H32Cl2N2O3S
H donors: 1 H acceptors: 2 LogP: 6.97 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCc2c(CC1)cc(c(c2)NS(=O)(=O)c1ccc(cc1)c1ccc(c(c1)C)Cl)OC(C)C.Cl
InChi: 1S/C27H31ClN2O3S.ClH/c1-18(2)33-27-17-23-12-14-30(4)13-11-22(23)16-26(27)29-34(31,32)24-8-5-20(6-9-24)21-7-10-25(28)19(3)15-21;/h5-10,15-18,29H,11-14H2,1-4H3;1H
InChiKey: WXTFEJDIUAJSRU-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	mitochondrial DNA polymerase beta	0.0292	0.1348	0.4826
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.0499	0.1856
Schistosoma mansoni	hypothetical protein	0.0069	0.0116	0.0738
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0061	0.0362
Schistosoma mansoni	hypothetical protein	0.0051	0.0017	0.0064
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0097	0.027	0.0241
Trypanosoma cruzi	thymidine kinase, putative	0.0502	0.2505	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0097	0.027	0.2279
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0097	0.027	0.0604
Echinococcus multilocularis	neuropeptide s receptor	0.052	0.2608	0.2586
Brugia malayi	serine/threonine-protein kinase plk-2	0.0097	0.027	0.231
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0061	0.0119
Echinococcus multilocularis	NADH ubiquinone oxidoreductase 42 kDa subunit	0.0071	0.0127	0.0097
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0061	0.0077
Schistosoma mansoni	thymidine kinase	0.0317	0.1483	1
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0127	0.0506
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.027	0.1079
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0061	0.035
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0292	0.248
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0127	0.0506
Trypanosoma brucei	thymidine kinase	0.0502	0.2505	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0243	0.1078	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.0499	0.1954
Mycobacterium ulcerans	hypothetical protein	0.0154	0.0585	1
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.027	0.1079
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.0071	0.0127	0.081
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0097	0.027	0.0932
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.027	0.1079
Entamoeba histolytica	thymidine kinase, putative	0.0502	0.2505	1
Echinococcus granulosus	thymidine kinase	0.0317	0.1483	0.5638
Echinococcus granulosus	survival motor neuron protein 1	0.025	0.1115	0.421
Echinococcus granulosus	neuropeptide s receptor	0.052	0.2608	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.1348	0.5363
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.0292	0.251
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0127	0.0506
Trichomonas vaginalis	thymidine kinase, putative	0.0502	0.2505	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0042	0.0012
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.0466	0.4066
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.027	0.1079
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0317	0.1483	0.5638
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.027	0.1079
Schistosoma mansoni	hypothetical protein	0.0174	0.0695	0.4661
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0061	0.5
Leishmania major	mitochondrial DNA polymerase beta	0.0292	0.1348	0.5306
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0116	0.0905
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0061	0.0183
Echinococcus multilocularis	thymidine kinase	0.0317	0.1483	0.1458
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.027	0.1079
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.003	0.0154
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.1348	0.5363
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.027	0.1038
Echinococcus granulosus	thymidine kinase	0.0317	0.1483	0.5638
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.003	0.0082
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.003	0.0154
Loa Loa (eye worm)	deoxynucleoside kinase	0.0071	0.0127	0.0967
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0127	0.0506
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.0466	0.4066
Trichomonas vaginalis	thymidine kinase, putative	0.0502	0.2505	1
Echinococcus granulosus	geminin	0.0174	0.0695	0.2581
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0061	0.035
Giardia lamblia	Thymidine kinase	0.0502	0.2505	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.027	0.1038
Echinococcus multilocularis	geminin	0.0174	0.0695	0.0667
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0061	0.0362
Echinococcus multilocularis	thymidine kinase	0.0317	0.1483	0.1458
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0061	0.035
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.003	0.0121
Brugia malayi	hypothetical protein	0.025	0.1115	1
Trichomonas vaginalis	thymidine kinase, putative	0.0502	0.2505	1
Giardia lamblia	Kinase, PLK	0.0097	0.027	0.0604
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.0292	0.248
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0061	0.0031
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0127	0.0506
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0017	0.0064
Brugia malayi	Deoxynucleoside kinase family protein	0.0071	0.0127	0.1002
Schistosoma mansoni	hypothetical protein	0.0174	0.0695	0.4661
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.027	0.1783
Brugia malayi	MH2 domain containing protein	0.0132	0.0466	0.4089
Trypanosoma cruzi	thymidine kinase, putative	0.0502	0.2505	1
Echinococcus granulosus	neuropeptide receptor A26	0.052	0.2608	1
Leishmania major	thymidine kinase, putative	0.0502	0.2505	1
Echinococcus multilocularis	survival motor neuron protein 1	0.025	0.1115	0.1089
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0116	0.0869
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0154	0.0585	0.5245
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0097	0.027	0.0929
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0042	0.0045
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.003	0.0154
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0042	0.0233
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0042	0.0227
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0097	0.027	1
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.027	0.1079
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.0292	0.251
Echinococcus multilocularis	transfer RNA-Ile	0.0317	0.1483	0.1458
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0138	0.0499	0.1022
Echinococcus multilocularis	neuropeptide receptor A26	0.052	0.2608	0.2586
Loa Loa (eye worm)	hypothetical protein	0.025	0.1115	1
Echinococcus granulosus	NADH ubiquinone oxidoreductase 42 kDa subunit	0.0071	0.0127	0.0375

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -2.82 %	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)	= -2.35 %	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)	= -1.99 %	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)	= 19 %	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)	= 33 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 90 %	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)	= 11.35	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)	= 19 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 33 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 90 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.04	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.90398 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: CHEMBL582216
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 599219