TDR Targets

Basic information

Technical information

TDR Targets ID: 1298722
Name: 4-chloro-2-(2-methylbutanoylamino)benzoic aci d
MW: 255.697 | Formula: C12H14ClNO3
H donors: 2 H acceptors: 3 LogP: 3.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(=O)Nc1cc(Cl)ccc1C(=O)O)CC
InChi: 1S/C12H14ClNO3/c1-3-7(2)11(15)14-10-6-8(13)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)
InChiKey: QQNHQFGUVXDDPO-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-chloro-2-[(2-methyl-1-oxobutyl)amino]benzoic acid
4-chloro-2-[(2-methylbutanoyl)amino]benzoic acid
MLS000676279
SMR000300566
STK276676

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	P2X receptor subunit	0.0158	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.044	0.044
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.044	0.044
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.044	0.0518
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0006	0.0017	0.0021
Schistosoma mansoni	tar DNA-binding protein	0.013	0.8173	0.8173
Loa Loa (eye worm)	DR-78	0.0006	0.0017	0.0021
Loa Loa (eye worm)	TAR-binding protein	0.013	0.8173	0.9896
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.044	0.0518
Schistosoma mansoni	zinc finger protein	0.0006	0.0017	0.0017
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.044	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.044	1
Schistosoma mansoni	nuclear hormone receptor	0.0006	0.0017	0.0017
Schistosoma mansoni	nuclear receptor	0.0006	0.0017	0.0017
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0784	1
Brugia malayi	RNA recognition motif domain containing protein	0.013	0.8173	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.044	0.044
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.2672	0.3255
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2672	0.266
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.044	0.0518
Echinococcus multilocularis	bloom syndrome protein	0.0026	0.1352	0.1337
Echinococcus granulosus	p2X purinoceptor 4	0.0158	1	1
Schistosoma mansoni	tar DNA-binding protein	0.013	0.8173	0.8173
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0347	0.4422
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.044	0.0533
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.044	0.0518
Schistosoma mansoni	DNA helicase recq5	0.0011	0.0347	0.0347
Onchocerca volvulus		0.0012	0.044	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0062	0.0076
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.044	0.044
Echinococcus granulosus	tar DNA binding protein	0.013	0.8173	0.817
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.044	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0347	0.042
Echinococcus multilocularis	p2X purinoceptor 4	0.0158	1	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0011	0.0347	0.033
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0062	0.0045
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0347	0.4422
Echinococcus granulosus	p2X purinoceptor 4	0.0158	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.044	0.0424
Brugia malayi	steroid hormone receptor	0.0012	0.044	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Brugia malayi	hypothetical protein	0.0006	0.0062	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Loa Loa (eye worm)	nuclear hormone receptor	0.0006	0.0017	0.0021
Trichomonas vaginalis	DNA helicase recq1, putative	0.0026	0.1352	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.044	0.0424
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.044	0.0518
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0006	0.0017	0.0021
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.2672	0.3235
Schistosoma mansoni	P2X receptor subunit	0.0158	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.044	0.0424
Schistosoma mansoni	nuclear receptor	0.0006	0.0017	0.0017
Brugia malayi	TAR-binding protein	0.013	0.8173	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.044	0.0518
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.044	0.0424
Entamoeba histolytica	recQ family helicase, putative	0.0014	0.0555	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0347	0.0404
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.044	0.044
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.044	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.044	0.0424
Echinococcus granulosus	bloom syndrome protein	0.0026	0.1352	0.1337
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0011	0.0347	0.033
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.044	0.0424
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.044	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0131	0.8259	1
Schistosoma mansoni	tar DNA-binding protein	0.013	0.8173	0.8173
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0062	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.044	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Schistosoma mansoni	tar DNA-binding protein	0.013	0.8173	0.8173
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.044	0.044
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.044	0.0424
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.044	0.044
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.044	0.0424
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0011	0.0347	0.033
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.044	0.0424
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0062	0.0062
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2672	0.266
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2672	0.266
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.044	0.0424
Brugia malayi	nuclear receptor NHR-88	0.0012	0.044	0.0518
Schistosoma mansoni	blooms syndrome DNA helicase	0.0021	0.0992	0.0992
Schistosoma mansoni	P2X receptor subunit	0.0158	1	1
Schistosoma mansoni	DNA helicase recq1	0.0011	0.0347	0.0347
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2672	0.2672
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.044	0.0533
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.044	0.0518
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.044	0.0518
Schistosoma mansoni	tar DNA-binding protein	0.013	0.8173	0.8173
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.044	0.0518
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.044	0.0533
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.044	0.0533
Treponema pallidum	ATP-dependent DNA helicase	0.0005	0.00000000029147	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0062	0.0056
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0062	0.0056
Trichomonas vaginalis	DNA helicase recq, putative	0.0026	0.1352	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0062	0.0076
Brugia malayi	RNA binding protein	0.013	0.8173	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.044	0.044
Schistosoma mansoni	coup transcription factor	0.0012	0.044	0.044
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0014	0.0555	1
Brugia malayi	hypothetical protein	0.0006	0.0062	0.0056
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.044	0.044
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0347	0.0404
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0023	0.1144	1
Schistosoma mansoni	nuclear hormone receptor	0.0006	0.0017	0.0017
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0014	0.0555	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.044	0.044
Echinococcus multilocularis	p2X purinoceptor 4	0.0158	1	1
Brugia malayi	nuclear receptor RXR	0.0006	0.0062	0.0056
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.044	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0062	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.044	0.0424
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.044	0.0424
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0062	0.0045
Loa Loa (eye worm)	RNA binding protein	0.013	0.8173	0.9896
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0006	0.0017	0.0017
Brugia malayi	ecdysteroid receptor	0.0012	0.044	0.0518
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.044	0.0533
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0011	0.0347	0.042
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0018	0.0798	0.5
Giardia lamblia	Sgs1 DNA helicase, putative	0.0011	0.0347	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.044	0.0518
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2672	0.2672
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.044	0.0533
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.044	0.044
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2672	0.2672
Brugia malayi	nuclear hormone receptor	0.0012	0.044	0.0518
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.044	0.0533
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.044	0.0424
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.044	0.0518
Loa Loa (eye worm)	RecQ helicase	0.0026	0.1352	0.1637
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.013	0.8173	0.9896
Schistosoma mansoni	nuclear receptor nhr-48	0.0006	0.0017	0.0017
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.044	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.044	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.044	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0006	0.0017	0.0017
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.044	0.0424
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0014	0.0555	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0062	0.0076
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.044	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0012	0.044	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0017	0.0021
Schistosoma mansoni	P2X receptor subunit	0.0158	1	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0062	0.0076
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0062	0.0062
Echinococcus multilocularis	p2X purinoceptor 4	0.0158	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.044	0.0533
Brugia malayi	Bloom's syndrome protein homolog	0.0026	0.1352	0.1637
Echinococcus multilocularis	tar DNA binding protein	0.013	0.8173	0.817
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0011	0.0347	0.033
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.044	0.0424
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2672	0.266

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.2589 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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: CHEMBL1413284

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 1298722