TDR Targets

Basic information

Technical information

TDR Targets ID: 369851
Name: 2-chloro-4-(2,5-dimethylpyrrol-1-yl)benzoic a cid
MW: 249.693 | Formula: C13H12ClNO2
H donors: 1 H acceptors: 2 LogP: 3.28 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(cc1Cl)n1c(C)ccc1C
InChi: 1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-11(13(16)17)12(14)7-10/h3-7H,1-2H3,(H,16,17)
InChiKey: LNAUEAGSVLKUBO-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-chloro-4-(2,5-dimethyl-1-pyrrolyl)benzoic acid
ST5008597
Oprea1_675577
BIM-0038363.P001
2-Chloro-4-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid
BAS 01305868
EU-0071154
Oprea1_754490
AIDS-347829
AIDS347829
Benzoic acid, 2-chloro-4-(2,5-dimethyl-1H-pyrrol-1-yl)-
CBMicro_038386

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 4, group A, member 1	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0024	0.052	0.4932
Echinococcus multilocularis	cathepsin L cysteine protease	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0035	0.1054	0.2098
Schistosoma mansoni	cathepsin F (C01 family)	0.0035	0.1054	0.1054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0018	0.0271	0.0271
Trypanosoma cruzi	cysteine peptidase, putative	0.0035	0.1054	0.1472
Echinococcus granulosus	cysteine protease	0.0018	0.0271	0.2568
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0018	0.0271	0.0271
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Brugia malayi	Cathepsin L-like precursor	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.052	0.0668
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Trichomonas vaginalis	conserved hypothetical protein	0.0099	0.4005	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0035	0.1054	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0024	0.052	0.4932
Plasmodium vivax	vivapain-2	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Echinococcus granulosus	cathepsin L cysteine protease	0.0018	0.0271	0.2568
Brugia malayi	Cathepsin L-like precursor	0.0035	0.1054	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1054	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Entamoeba histolytica	cysteine proteinase, putative	0.0035	0.1054	0.0806
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0035	0.1054	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Echinococcus multilocularis	cysteine protease	0.0035	0.1054	1
Echinococcus granulosus	cathepsin L	0.0018	0.0271	0.2568
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Leishmania major	cathepsin L-like protease	0.0134	0.5596	0.5077
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Onchocerca volvulus		0.0035	0.1054	1
Onchocerca volvulus	Cathepsin F homolog	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Trichomonas vaginalis	conserved hypothetical protein	0.0099	0.4005	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Plasmodium vivax	vivapain-2	0.0035	0.1054	1
Echinococcus multilocularis	cysteine protease	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Echinococcus granulosus	cathepsin l1	0.0024	0.052	0.4932
Mycobacterium ulcerans	carbonic anhydrase	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.052	0.4932
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.013	0.5433	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0035	0.1054	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.5596	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0035	0.1054	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0018	0.0271	0.0271
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0035	0.1054	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Brugia malayi	Cathepsin L-like precursor	0.0035	0.1054	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.052	0.052
Entamoeba histolytica	cysteine proteinase, putative	0.0035	0.1054	0.0806
Trypanosoma cruzi	cruzipain precursor, putative	0.0134	0.5596	1
Onchocerca volvulus		0.0035	0.1054	1
Toxoplasma gondii	cathepsin CPL	0.0035	0.1054	0.5
Onchocerca volvulus		0.0035	0.1054	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0035	0.1054	0.1054
Brugia malayi	Papain family cysteine protease containing protein	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Onchocerca volvulus		0.0035	0.1054	1
Onchocerca volvulus	Cathepsin L homolog	0.0035	0.1054	1
Brugia malayi	Cathepsin L-like precursor	0.0035	0.1054	1
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0271	0.2568
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Entamoeba histolytica	cysteine proteinase, putative	0.0024	0.052	0.0256
Entamoeba histolytica	cysteine protease, putative	0.0035	0.1054	0.0806
Onchocerca volvulus	Cathepsin L homolog	0.0035	0.1054	1
Onchocerca volvulus		0.0024	0.052	0.4932
Onchocerca volvulus		0.0035	0.1054	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Leishmania major	cathepsin L-like protease	0.0134	0.5596	0.5077
Trypanosoma cruzi	major cysteine proteinase, putative	0.0105	0.4278	0.7525
Brugia malayi	cathepsin L-like precursor	0.0024	0.052	0.4932
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.052	0.0668
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Brugia malayi	Cathepsin L-like precursor	0.0024	0.052	0.4932
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.5596	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.5596	1
Onchocerca volvulus		0.0035	0.1054	1
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0271	0.2568
Brugia malayi	Cathepsin L-like precursor	0.0035	0.1054	1
Echinococcus multilocularis	cathepsin L	0.0018	0.0271	0.2568
Schistosoma mansoni	carbonic anhydrase	0.0229	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.5596	1
Onchocerca volvulus		0.0035	0.1054	1
Leishmania major	carbonic anhydrase family protein, putative	0.0229	1	1
Loa Loa (eye worm)	fibroinase	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0122	0.5062	0.8997
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0035	0.1054	1
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0229	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.052	0.4932
Brugia malayi	Cathepsin L-like precursor	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Echinococcus granulosus	cathepsin l1	0.0035	0.1054	1
Loa Loa (eye worm)	cysteine protease	0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Loa Loa (eye worm)	ctsf protein	0.0035	0.1054	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.052	0.4932
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098
Leishmania major	cathepsin L-like protease	0.0134	0.5596	0.5077
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.1054	0.2098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0035	0.1054	0.2098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1054	0.2098

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of Anthrax lethal factor activity at 85 uM by microplate assay	ChEMBL.	16913712
Activity (binding)	0	Inhibition of Anthrax lethal factor activity at 85 uM by microplate assay	ChEMBL.	16913712
EC50 (functional)	= 9.96 um	PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]	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: CHEMBL387115
PubChem: 767155
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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 369851