TDR Targets

Basic information

Technical information

TDR Targets ID: 1696871
Name: 4-[[3-[(3,4-dichlorophenyl)sulfonylamino]benz oyl]amino]benzoic acid
MW: 465.307 | Formula: C20H14Cl2N2O5S
H donors: 3 H acceptors: 5 LogP: 4.06 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(c1)NS(=O)(=O)c1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)C(=O)O
InChi: 1S/C20H14Cl2N2O5S/c21-17-9-8-16(11-18(17)22)30(28,29)24-15-3-1-2-13(10-15)19(25)23-14-6-4-12(5-7-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChiKey: QAZGHRFRENNQAG-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-[[[3-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-oxomethyl]amino]benzoic acid
4-[[3-[(3,4-dichlorophenyl)sulfonylamino]phenyl]carbonylamino]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	carnitine palmitoyltransferase 1B (muscle)	Starlite/ChEMBL	References
Homo sapiens	carnitine palmitoyltransferase 1A (liver)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	Get druggable targets OG5_129191	All targets in OG5_129191
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	Get druggable targets OG5_129191	All targets in OG5_129191
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	Get druggable targets OG5_129191	All targets in OG5_129191
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129191	All targets in OG5_129191
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania infantum	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania major	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania braziliensis	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania mexicana	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania donovani	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	Get druggable targets OG5_129191	All targets in OG5_129191

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	carnitine palmitoyltransferase 1B (muscle)	738 aa	617 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Choline O-acetyltransferase	0.0039	0.0559	0.0509
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0599	0.5609
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0053	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0559	0.0509
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0057	0.001
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	1
Loa Loa (eye worm)	histone methyltransferase	0.001	0.009	0.0036
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0057	0.001
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0008	0.0053	0.0546
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0368	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0215	0.3395	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0316
Schistosoma mansoni	cpg binding protein	0.0035	0.0493	0.4619
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.0945	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0215	0.3395	1
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0039	0.0559	0.1514
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0368	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0053	1
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0215	0.3395	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0256	0.0203
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0559	0.1514
Onchocerca volvulus		0.0039	0.0559	1
Echinococcus granulosus	choline O acetyltransferase	0.0039	0.0559	0.1514
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0368	0.5772
Onchocerca volvulus		0.0033	0.0462	0.8083
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0368	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.009	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0316
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0039	0.0559	0.0509
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0256	0.6617
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0039	0.0559	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0256	0.0203
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0039	0.0559	0.1514
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0215	0.3395	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0256	0.0203
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0559	0.1514
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0368	0.0316
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0087	0.0034
Brugia malayi	hypothetical protein	0.0042	0.0599	0.0548
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0039	0.0559	0.0509
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0368	0.0942
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0039	0.0559	0.0509
Onchocerca volvulus		0.0039	0.0559	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0256	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0368	1
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0039	0.0559	0.1514
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0008	0.0053	0.0546
Onchocerca volvulus		0.0028	0.0368	0.6221
Schistosoma mansoni	cpg binding protein	0.0035	0.0493	0.4619
Onchocerca volvulus		0.0039	0.0559	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0008	0.0053	0.0546
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0039	0.0559	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0368	0.0316
Leishmania major	carnitine palmitoyltransferase-like protein	0.0039	0.0559	0.1514
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0256	0.0203
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0237	0.6071
Schistosoma mansoni	choline o-acyltransferase	0.0039	0.0559	0.524
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.1067	1
Leishmania major	carnitine/choline acetyltransferase, putative	0.0039	0.0559	0.1514
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0599	0.1632
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0237	0.6071
Echinococcus granulosus	cpg binding protein	0.0035	0.0493	0.1316
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0256	0.0203
Onchocerca volvulus		0.0039	0.0559	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0368	0.0942
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0462	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0368	0.0316
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0008	0.0053	0.0546
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0215	0.3395	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0368	0.5772
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0053	0.0546
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0039	0.0559	0.1514
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0039	0.0559	1
Brugia malayi	Choline O-acetyltransferase	0.0039	0.0559	0.0509
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0368	1
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0039	0.0559	0.1514
Echinococcus multilocularis	choline O acetyltransferase	0.0039	0.0559	0.1514
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0368	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0368	1
Loa Loa (eye worm)	choline O-acetyltransferase	0.0039	0.0559	0.0509
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0057	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0624	1	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0039	0.0559	0.1514
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0462	0.0411
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0559	0.1514
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0559	0.1514
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0057	0.001
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0039	0.0559	0.1514
Schistosoma mansoni	choline o-acyltransferase	0.0039	0.0559	0.524
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0368	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0599	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0053	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0368	0.0942
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0008	0.0053	0.0546
Echinococcus multilocularis	cpg binding protein	0.0035	0.0493	0.1316
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0368	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0237	0.6071
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0368	0.0316
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0039	0.0559	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0368	1
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0039	0.0559	0.1514
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0057	0.001
Schistosoma mansoni	acetyl-CoA synthetase	0.0008	0.0053	0.05
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0053	0.0546
Schistosoma mansoni	cpg binding protein	0.0033	0.0462	0.4331
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0559	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0256	0.6421
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0256	0.5
Schistosoma mansoni	hypothetical protein	0.0042	0.0599	0.5609
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0008	0.0053	0.0546
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.009	0.0108
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0368	0.5772
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0237	0.6071
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0599	0.1632
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0256	1
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0039	0.0559	0.0509
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0008	0.0053	0.0546
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0559	0.1514
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0368	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0368	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0053	0.0546

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.19 uM	Inhibition of human CPT1A	ChEMBL.	21504156
IC50 (functional)	= 4.5 uM	Cytotoxicity in human KB cells	ChEMBL.	21504156
IC50 (binding)	= 6.4 uM	Inhibition of human CPT1B	ChEMBL.	21504156
IC50 (binding)	= 28.5 uM	Inhibition of rat CPT2	ChEMBL.	21504156

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21504156

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: CHEMBL2216780

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 1696871