TDR Targets

Basic information

Technical information

TDR Targets ID: 314995
Name: 2-[[3-(diethylsulfamoyl)-4-piperidin-1-ylbenz oyl]amino]benzoic acid
MW: 459.558 | Formula: C23H29N3O5S
H donors: 2 H acceptors: 5 LogP: 3.68 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCN(S(=O)(=O)c1cc(ccc1N1CCCCC1)C(=O)Nc1ccccc1C(=O)O)CC
InChi: 1S/C23H29N3O5S/c1-3-26(4-2)32(30,31)21-16-17(12-13-20(21)25-14-8-5-9-15-25)22(27)24-19-11-7-6-10-18(19)23(28)29/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H,24,27)(H,28,29)
InChiKey: VMZZSKOYOWNANO-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

2-[[3-(diethylsulfamoyl)-4-(1-piperidyl)benzoyl]amino]benzoic acid
2-[[[3-(diethylsulfamoyl)-4-(1-piperidyl)phenyl]-oxomethyl]amino]benzoic acid
2-[[3-(diethylsulfamoyl)-4-piperidin-1-yl-phenyl]carbonylamino]benzoic acid
2-[[3-(diethylsulfamoyl)-4-piperidino-benzoyl]amino]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Enterococcus faecalis (strain ATCC 700802 / V583)	Beta-ketoacyl-ACP synthase III	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium berghei	apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium knowlesi	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Chlamydia trachomatis	oxoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	Get druggable targets OG5_129509	All targets in OG5_129509
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K01641 hydroxymethylglutaryl-CoA synthase [EC2.3.3.10], putative	Beta-ketoacyl-ACP synthase III	321 aa	271 aa	22.1 %
Mycobacterium tuberculosis	Conserved hypothetical protein	Beta-ketoacyl-ACP synthase III	321 aa	310 aa	21.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	phd finger protein, putative	0.0032	0.0232	0.0242
Loa Loa (eye worm)	apoptosis regulator protein	0.0091	0.1025	0.2356
Echinococcus multilocularis	snurportin 1	0.0338	0.435	0.4285
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0036	0.0283	0.0664
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.4958	1
Brugia malayi	F/Y-rich N-terminus family protein	0.002	0.0071	0.0167
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0335	0.0873
Schistosoma mansoni	cpg binding protein	0.0033	0.025	0.0203
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0115	0.0269
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0429	0.1005
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.0698	0.0591
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.4958	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.0698	1
Echinococcus multilocularis	GA binding protein alpha chain	0.008	0.0871	0.0765
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0175	0.2152	0.3413
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0332	0.4265	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0157	0.1913	0.4487
Schistosoma mansoni	rotamase	0.0037	0.0295	0.0249
Schistosoma mansoni	ran	0.0023	0.0115	0.0068
Brugia malayi	Glycosyl hydrolases family 31 protein	0.004	0.0335	0.0786
Entamoeba histolytica	Ran family GTPase	0.0023	0.0115	0.2435
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0032	0.0232	0.0185
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0037	0.0295	0.0677
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0036	0.0283	0.6012
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0147	0.0382
Schistosoma mansoni	alpha-glucosidase	0.0154	0.1874	0.1835
Schistosoma mansoni	hypothetical protein	0.0032	0.0232	0.0185
Echinococcus granulosus	expressed protein	0.0037	0.0295	0.0182
Toxoplasma gondii	hypothetical protein	0.0053	0.0521	0.696
Leishmania major	mitochondrial DNA polymerase beta	0.0332	0.4265	1
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0091	0.1025	0.0921
Toxoplasma gondii	PHD-finger domain-containing protein	0.0032	0.0232	0.2008
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0232	0.0242
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0023	0.0115	0.0269
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0091	0.1025	0.0921
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0335	0.0786
Schistosoma mansoni	gabp alpha	0.008	0.0871	0.0828
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0295	0.0767
Brugia malayi	Ets-domain containing protein	0.008	0.0871	0.2042
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0332	0.4265	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0036	0.0283	0.0664
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.2209	0.2119
Schistosoma mansoni	ran	0.0023	0.0115	0.0068
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0091	0.1025	0.0921
Mycobacterium ulcerans	glutaminase	0.03	0.3841	0.7378
Echinococcus granulosus	peregrin	0.0032	0.0232	0.0119
Schistosoma mansoni	hypothetical protein	0.0338	0.435	0.4324
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0147	0.0382
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0471	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.004	0.0335	0.0873
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.0698	0.0591
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0347	0.0301
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.0401	0.0289
Onchocerca volvulus		0.0332	0.4268	1
Echinococcus multilocularis	expressed protein	0.0037	0.0295	0.0182
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0429	0.1005
Trichomonas vaginalis	glutaminase, putative	0.03	0.3841	1
Brugia malayi	jmjC domain containing protein	0.0041	0.0347	0.0812
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0225	0.0528
Onchocerca volvulus		0.0103	0.1194	0.2797
Schistosoma mansoni	hypothetical protein	0.0091	0.1025	0.0982
Trichomonas vaginalis	rotamase, putative	0.0036	0.0283	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0332	0.4268	0.981
Brugia malayi	Importin beta-1 subunit	0.0032	0.0227	0.0532
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0036	0.0283	0.0664
Schistosoma mansoni	jumonji domain containing protein	0.0083	0.0922	0.0879
Echinococcus granulosus	lysosomal alpha glucosidase	0.0179	0.2209	0.2119
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0338	0.435	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0157	0.1913	0.4487
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0698	0.0654
Echinococcus granulosus	neutral alpha glucosidase AB	0.004	0.0335	0.0223
Trichomonas vaginalis	rotamase, putative	0.0037	0.0295	0.0767
Schistosoma mansoni	hypothetical protein	0.0091	0.1025	0.0982
Onchocerca volvulus		0.0032	0.0225	0.0528
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0335	0.7123
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0347	0.0301
Schistosoma mansoni	hypothetical protein	0.0091	0.1025	0.0982
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0115	0.0264
Schistosoma mansoni	cpg binding protein	0.0032	0.0225	0.0179
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0471	1
Brugia malayi	Fli-1 protein	0.0241	0.305	0.7148
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0147	0.0382
Plasmodium falciparum	importin beta, putative	0.0032	0.0227	0.0232
Echinococcus multilocularis	cpg binding protein	0.0033	0.025	0.0137
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.4958	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0335	0.7123
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.0347	0.0797
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.004	0.0335	0.378
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.0401	0.0289
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.004	0.0335	0.0771
Echinococcus multilocularis	peregrin	0.0032	0.0232	0.0119
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0335	0.0873
Brugia malayi	Bromodomain containing protein	0.0032	0.0232	0.0543
Loa Loa (eye worm)	fli-1 protein	0.0241	0.305	0.7012
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0147	0.0344
Echinococcus granulosus	dnaJ subfamily B	0.0449	0.5846	0.5798
Onchocerca volvulus	Alhambra homolog	0.0032	0.0232	0.0543
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0332	0.4265	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0691	0.1588
Schistosoma mansoni	ets-related	0.0241	0.305	0.3017
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0091	0.1025	0.2402
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.4958	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0471	1
Entamoeba histolytica	hypothetical protein	0.0026	0.0147	0.3113
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0227	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0227	0.0522
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0179	0.2209	0.5176
Mycobacterium ulcerans	hypothetical protein	0.0175	0.2152	0.3413
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.0335	0.0873
Schistosoma mansoni	alpha-glucosidase	0.0154	0.1874	0.1835
Toxoplasma gondii	PHD-finger domain-containing protein	0.0032	0.0232	0.2008
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0335	0.0873
Toxoplasma gondii	peptidylprolyl isomerase	0.0036	0.0283	0.2884
Echinococcus granulosus	snurportin 1	0.0338	0.435	0.4285
Trypanosoma brucei	glucosidase, putative	0.004	0.0335	0.0786
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0047	0.0429	0.1005
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0032	0.0232	0.0119
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.008	0.0871	0.2003
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0335	0.0873
Schistosoma mansoni	apoptosis regulator bax	0.0091	0.1025	0.0982
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0225	0.0518
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0227	0.1927
Echinococcus multilocularis	dnaJ subfamily B	0.0449	0.5846	0.5798
Schistosoma mansoni	hypothetical protein	0.0449	0.5846	0.5826
Brugia malayi	Ets-domain containing protein	0.008	0.0871	0.2042
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.4958	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.2209	0.2119
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0157	0.1913	0.4487
Leishmania major	GTP-binding protein, putative	0.0023	0.0115	0.0269
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0698	0.0654
Schistosoma mansoni	cpg binding protein	0.0033	0.025	0.0203
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.0701	0.0657
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0047	0.0429	0.1005
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0471	1
Echinococcus granulosus	GA binding protein alpha chain	0.008	0.0871	0.0765
Schistosoma mansoni	microtubule-associated protein tau	0.0758	1	1
Loa Loa (eye worm)	PHD-finger family protein	0.0032	0.0232	0.0533
Trichomonas vaginalis	maltase-glucoamylase, putative	0.004	0.0335	0.0873
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0227	0.0114
Trichomonas vaginalis	ran, putative	0.0023	0.0115	0.0298
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.0335	0.0873
Brugia malayi	PHD-finger family protein	0.0032	0.0232	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0232	0.0533
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0471	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.0605	0.8402
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0105	0.1212	0.111
Schistosoma mansoni	glutaminase	0.03	0.3841	0.3812
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0335	0.0786
Loa Loa (eye worm)	glutaminase	0.03	0.3841	0.8829
Schistosoma mansoni	importin beta-1	0.0032	0.0227	0.0181
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0105	0.1212	0.111
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0115	0.0269
Brugia malayi	RNA, U transporter 1	0.009	0.1013	0.2373
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0179	0.2209	0.5077
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0716	0.1646
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0067	0.0698	0.1638
Echinococcus multilocularis	microtubule associated protein 2	0.0758	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.054	0.1241
Schistosoma mansoni	alpha glucosidase	0.004	0.0335	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1025	0.2356
Echinococcus multilocularis	neutral alpha glucosidase AB	0.004	0.0335	0.0223
Echinococcus granulosus	cpg binding protein	0.0033	0.025	0.0137
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0227	0.0533
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.4958	1
Brugia malayi	jmjC domain containing protein	0.0105	0.1212	0.2841
Brugia malayi	glutaminase DH11.1	0.03	0.3841	0.9001
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.4958	0.5
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0227	0.0232
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0147	0.0344
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0335	0.0873
Brugia malayi	hypothetical protein	0.0332	0.4268	1
Leishmania major	alpha glucosidase II subunit, putative	0.004	0.0335	0.0786
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.4958	1
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0091	0.1025	0.0982
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0091	0.1025	0.0921
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0037	0.0295	0.069
Echinococcus granulosus	PHD finger protein rhinoceros	0.0032	0.0232	0.0119
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0036	0.0283	0.0664
Loa Loa (eye worm)	glutaminase 2	0.03	0.3841	0.8829
Echinococcus granulosus	lysine specific demethylase 5A	0.0041	0.0347	0.0235
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.0323	0.021
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0057	0.0566	0.1327
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0227	0.0533
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0115	0.0269
Giardia lamblia	PHD finger protein 15	0.0032	0.0232	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.658	Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay	ChEMBL.	17707951
IC50 (binding)	= 2.2 uM	Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III	ChEMBL.	15743201
IC50 (binding)	= 2.2 uM	Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III	ChEMBL.	15743201

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: CHEMBL178623
PubChem: 11408525

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 314995