TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.755 | Formula: C20H20BrClN4O2
H donors: 2 H acceptors: 2 LogP: 4.08 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCOc1ccc(cc1Cl)NC(=O)Nc1ccnc2c1cccc2Br)C
InChi: 1S/C20H20BrClN4O2/c1-26(2)10-11-28-18-7-6-13(12-16(18)22)24-20(27)25-17-8-9-23-19-14(17)4-3-5-15(19)21/h3-9,12H,10-11H2,1-2H3,(H2,23,24,25,27)
InChiKey: MIMPZJLLDWMYIL-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 cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.3582	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2038	0.6311
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0012	0.5
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0187	0.0279
Entamoeba histolytica	hypothetical protein	0.0071	0.0709	0.6598
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.1029	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.1584	0.4283
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0154	0.1787	1
Brugia malayi	hypothetical protein	0.0071	0.0709	0.174
Schistosoma mansoni	hypothetical protein	0.0066	0.0647	0.1171
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.0647	0.1568
Echinococcus multilocularis	geminin	0.0333	0.4124	0.4013
Loa Loa (eye worm)	hypothetical protein	0.0297	0.3656	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0709	0.1326
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1923	0.5889
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0425
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0249	0.3029	0.8279
Brugia malayi	RNA recognition motif domain containing protein	0.0249	0.3029	0.8242
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0647	0.1743
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.1561	0.349
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0187	0.0481
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.025	0.3041	0.8312
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0012	0.5
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.1923	0.5143
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0138	0.1584	0.3871
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0321	0.0848
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0088	0.0425
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0709	0.0532
Schistosoma mansoni	patched 1	0.0041	0.0321	0.0342
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0088	0.0425
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0031	0.0187	0.0481
Loa Loa (eye worm)	TAR-binding protein	0.0249	0.3029	0.8279
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.0294
Schistosoma mansoni	tar DNA-binding protein	0.0249	0.3029	0.7218
Brugia malayi	Uncoordinated protein 44	0.0031	0.0187	0.0279
Echinococcus multilocularis	expressed conserved protein	0.009	0.0954	0.0782
Brugia malayi	Death domain containing protein	0.0031	0.0187	0.0279
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.1045	0.2682
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1923	0.5889
Echinococcus granulosus	death domain containing protein	0.0031	0.0187	0.0003
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0031	0.0187	0.0279
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0031	0.0187	0.0003
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0012	0.0068
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1923	0.5889
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0088	0.0425
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1923	0.5889
Echinococcus multilocularis	Ankyrin	0.0031	0.0189	0.0003
Echinococcus granulosus	nuclear factor of activated T cells 5	0.03	0.3684	0.8881
Echinococcus multilocularis	protein patched	0.0041	0.0321	0.0137
Schistosoma mansoni	tar DNA-binding protein	0.0249	0.3029	0.7218
Schistosoma mansoni	hypothetical protein	0.0071	0.0709	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0207
Schistosoma mansoni	tar DNA-binding protein	0.0249	0.3029	0.7218
Onchocerca volvulus		0.0297	0.3656	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0012	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1923	0.5889
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.0294
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.1561	0.1401
Echinococcus granulosus	tar DNA binding protein	0.0249	0.3029	0.7218
Schistosoma mansoni	hypothetical protein	0.0031	0.0187	0.0003
Entamoeba histolytica	hypothetical protein	0.0071	0.0709	0.6598
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0186	0.0277
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3041	1
Toxoplasma gondii	hypothetical protein	0.0047	0.0401	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.1045	0.2833
Brugia malayi	CHE-14 protein	0.0041	0.0321	0.0654
Brugia malayi	RNA binding protein	0.0249	0.3029	0.8242
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0088	0.049
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.025	0.3041	0.8277
Echinococcus granulosus	Ankyrin	0.0031	0.0189	0.0007
Entamoeba histolytica	hypothetical protein	0.0071	0.0709	0.6598
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0186	0.0478
Echinococcus multilocularis	tar DNA binding protein	0.0249	0.3029	0.2896
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0425
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.1584	0.3871
Entamoeba histolytica	hypothetical protein	0.0071	0.0709	0.6598
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.3582	1
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3041	1
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0709	0.1326
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3041	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.1029	0.0858
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0439	0.0358
Echinococcus granulosus	netrin receptor unc 5	0.0031	0.0187	0.0003
Loa Loa (eye worm)	hypothetical protein	0.005	0.0441	0.1176
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0321	0.0848
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0396	0.0214
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.1029	0.2638
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2038	0.6311
Brugia malayi	TAR-binding protein	0.0249	0.3029	0.8242
Onchocerca volvulus	Netrin receptor homolog	0.0031	0.0187	0.0279
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.03	0.3684	0.3564
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0186	0.0478
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0321	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1045	0.2833
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0292	0.3582	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0088	0.049
Mycobacterium ulcerans	hypothetical protein	0.0154	0.1787	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0207
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.0294
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1923	0.5889
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3041	1
Brugia malayi	hypothetical protein	0.0297	0.3656	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0088	0.0425
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0321	0.0342
Echinococcus granulosus	expressed conserved protein	0.009	0.0954	0.1948
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0425
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.1029	0.2139
Schistosoma mansoni	ankyrin 23/unc44	0.0031	0.0187	0.0003
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3041	1
Echinococcus multilocularis	netrin receptor unc 5	0.0031	0.0187	0.0001
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Schistosoma mansoni	hypothetical protein	0.0333	0.4124	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0088	0.0425
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.1045	0.2682
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Echinococcus granulosus	geminin	0.0333	0.4124	1
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0186	0.0277
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.0294
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0031	0.0189	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1029	0.279
Schistosoma mansoni	hypothetical protein	0.0333	0.4124	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0321	0.0342
Loa Loa (eye worm)	RNA binding protein	0.0249	0.3029	0.8279
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3041	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0189	0.0485
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0031	0.0187	0.0001
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1048	0.2188
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1923	0.5889
Leishmania major	mitochondrial DNA polymerase beta	0.0292	0.3582	1
Schistosoma mansoni	netrin receptor unc5	0.0031	0.0187	0.0003
Schistosoma mansoni	tar DNA-binding protein	0.0249	0.3029	0.7218
Schistosoma mansoni	tar DNA-binding protein	0.0249	0.3029	0.7218

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -0.85 %	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)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 0.71 %	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)	= 0.76 %	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)	= 10 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 25 %	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)	= 97 %	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)	= 2.08	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 0 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 10 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 25 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 97 %	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)	= 0.84198 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: CHEMBL532764
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 593325