TDR Targets

Basic information

Technical information

TDR Targets ID: 1651040
Name: 4-[(2-bromo-3,6-dioxo-1-cyclohexa-1,4-dienyl) methylamino]-2-chlorobenzoic acid methyl este r
MW: 384.609 | Formula: C15H11BrClNO4
H donors: 1 H acceptors: 3 LogP: 2.9 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1ccc(cc1Cl)NCC1=C(Br)C(=O)C=CC1=O
InChi: 1S/C15H11BrClNO4/c1-22-15(21)9-3-2-8(6-11(9)17)18-7-10-12(19)4-5-13(20)14(10)16/h2-6,18H,7H2,1H3
InChiKey: NCTUOWCNQBZFKG-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

4-[(2-bromo-3,6-diketo-1-cyclohexa-1,4-dienyl)methylamino]-2-chloro-benzoic acid methyl ester
AIDS-057606
AIDS057606
Benzoic acid, 2-chloro-4-[[(2-bromo-3,6-dioxo-1,4-cyclohexadienyl)methyl]amino]-, methyl ester
methyl 4-[(2-bromo-3,6-dioxo-1-cyclohexa-1,4-dienyl)methylamino]-2-chlorobenzoate
methyl 4-[(2-bromo-3,6-dioxo-1-cyclohexa-1,4-dienyl)methylamino]-2-chloro-benzoate
NCI60_031064
NSC686334

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
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0296	0.9836	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0325	0.0325
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0325	0.033
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0617	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0325	0.033
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.158	0.1606
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0325	0.033
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0617	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.158	0.1606
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0396	0.6421
Echinococcus granulosus	GPCR family 2	0.0017	0.0325	0.033
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0396	0.0403
Schistosoma mansoni	hypothetical protein	0.0017	0.0325	0.0325
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0361	0.5844
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0043	0.0043
Schistosoma mansoni	hypothetical protein	0.0017	0.0325	0.0325
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0617	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0617	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0617	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0043	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0617	0.0627
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0396	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0325	0.033
Loa Loa (eye worm)	hypothetical protein	0.0296	0.9836	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0617	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0617	1
Schistosoma mansoni	smad	0.0009	0.0043	0.0043
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0043	0.0044
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0325	0.033
Echinococcus granulosus	smad	0.0009	0.0043	0.0044
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0396	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0617	0.0627
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0999	0.1016
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0617	1
Echinococcus multilocularis	smad	0.0009	0.0043	0.0044
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0325	0.033
Onchocerca volvulus		0.0026	0.0617	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0325	0.0325
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0043	0.0044
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.158	0.1606
Echinococcus granulosus	Smad4	0.0009	0.0043	0.0044
Brugia malayi	MH1 domain containing protein	0.0009	0.0043	0.0044
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0296	0.9836	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.4142	0.421
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0361	0.5844
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0325	0.033
Brugia malayi	Protein kinase domain containing protein	0.0296	0.9836	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0999	0.1016
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0617	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.4142	0.421
Schistosoma mansoni	hypothetical protein	0.0037	0.0999	0.0999
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0396	0.6421
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0617	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0325	0.033
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0008	0	0.5
Brugia malayi	MH2 domain containing protein	0.0009	0.0043	0.0044
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0296	0.9836	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0396	0.0403
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0043	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0617	0.0627
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0043	0.0044
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0617	1
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.0296	0.9836	1
Brugia malayi	Smad1	0.0009	0.0043	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0396	0.0403
Echinococcus multilocularis	Smad4	0.0009	0.0043	0.0044
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0325	0.033
Loa Loa (eye worm)	Smad1	0.0009	0.0043	0.0044
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0396	0.0403
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0043	0.0043
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0617	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0043	0.0044
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0043	0.0044
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0617	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0617	0.0627
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0043	0.0043
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.158	0.1606
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0617	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0361	0.5844
Toxoplasma gondii	propionate-CoA ligase	0.0008	0	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0396	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0617	0.0627
Brugia malayi	MH2 domain containing protein	0.0129	0.4142	0.421
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0008	0	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0396	0.0403
Brugia malayi	MH2 domain containing protein	0.0009	0.0043	0.0044
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0361	0.5844
Schistosoma mansoni	Smad4	0.0009	0.0043	0.0043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0617	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.434	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.819	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.808	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.785	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.782	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.775	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.771	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.77	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.697	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.677	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.642	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2000739

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1651040