TDR Targets

Basic information

Technical information

TDR Targets ID: 1236828
Name: 4-[(cyclohexylamino)methyl]-1-[(4-fluoropheny l)methyl]-2,5-dimethylpyrrole-3-carboxylic ac id
MW: 358.45 | Formula: C21H27FN2O2
H donors: 2 H acceptors: 2 LogP: 1.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)Cn1c(C)c(c(c1C)C(=O)O)CNC1CCCCC1
InChi: 1S/C21H27FN2O2/c1-14-19(12-23-18-6-4-3-5-7-18)20(21(25)26)15(2)24(14)13-16-8-10-17(22)11-9-16/h8-11,18,23H,3-7,12-13H2,1-2H3,(H,25,26)
InChiKey: YCZUEBGSPGHVPS-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-[(cyclohexylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethyl-pyrrole-3-carboxylic acid
4-[(cyclohexylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-pyrrolecarboxylic acid
4-[(cyclohexylamino)methyl]-1-(4-fluorobenzyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
C879-1852
NCGC00114211-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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	0.0043	0.0235	0.0816
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0032	0.0112	0.1245
Leishmania major	carbonic anhydrase-like protein	0.0199	0.1838	1
Mycobacterium leprae	Probable transmembrane transport protein	0.0229	0.2144	1
Plasmodium falciparum	importin beta, putative	0.0028	0.0077	0.0853
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0943	0.9507	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0199	0.1838	1
Schistosoma mansoni	carbonic anhydrase-related	0.0108	0.0897	0.3114
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0022	0.0022
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.0112	0.0608
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0022	0.0022
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0397	0.1378
Trichomonas vaginalis	conserved hypothetical protein	0.099	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0235	0.0235
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0397	0.0289
Mycobacterium ulcerans	carbonic anhydrase	0.0048	0.0279	0.0169
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0235	0.1279
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0235	0.0235
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0108	0.0897	0.4883
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0235	0.0125
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0247	0.0856
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0235	0.0125
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0235	0.0235
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0108	0.0897	0.4883
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0235	0.0816
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0235	0.0816
Mycobacterium ulcerans	lipase LipD	0.0043	0.0235	0.0125
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0077	0.0266
Schistosoma mansoni	carbonic anhydrase	0.0048	0.0279	0.0969
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0235	0.0816
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0247	0.1341
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0077	0.0416
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0235	0.0816
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0235	0.0816
Brugia malayi	Importin beta-1 subunit	0.0028	0.0077	0.0416
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0397	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0235	0.0816
Entamoeba histolytica	hypothetical protein	0.0023	0.0022	0.0778
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0022	0.0022
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0397	0.1378
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.0112	0.0608
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0235	0.0816
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0235	0.0125
Schistosoma mansoni	carbonic anhydrase-related	0.0108	0.0897	0.3114
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.03	0.2881	1
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0022	0.0118
Toxoplasma gondii	hypothetical protein	0.0108	0.0897	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0235	0.0235
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0199	0.1838	0.6378
Echinococcus granulosus	carbonic anhydrase II	0.0199	0.1838	0.6378
Trichomonas vaginalis	conserved hypothetical protein	0.099	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0397	0.0289
Echinococcus multilocularis	carbonic anhydrase II	0.0199	0.1838	0.6378
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0199	0.1838	0.6378
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0247	0.0856
Schistosoma mansoni	hypothetical protein	0.03	0.2881	1
Echinococcus multilocularis	carbonic anhydrase	0.0108	0.0897	0.3114
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0077	0.0853
Chlamydia trachomatis	sulfate transporter	0.0032	0.0112	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0397	0.4425
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0	0.5
Echinococcus granulosus	snurportin 1	0.03	0.2881	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0235	0.1279
Schistosoma mansoni	hypothetical protein	0.0108	0.0897	0.3114
Brugia malayi	beta-lactamase	0.0043	0.0235	0.1279
Schistosoma mansoni	carbonic anhydrase-related	0.0108	0.0897	0.3114
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0235	0.1279
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0397	0.1378
Toxoplasma gondii	ABC1 family protein	0.0043	0.0235	0.2619
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0247	0.0856
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0077	0.0416
Plasmodium falciparum	carbonic anhydrase	0.0108	0.0897	1
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0032	0.0112	0.1245
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0199	0.1838	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0235	0.0235
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0108	0.0897	0.4883
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0247	0.0856
Leishmania major	carbonic anhydrase family protein, putative	0.0048	0.0279	0.1519
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0247	0.0856
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0247	0.0856
Entamoeba histolytica	carbonic anhydrase, putative	0.0048	0.0279	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0199	0.1838	1
Echinococcus multilocularis	snurportin 1	0.03	0.2881	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0235	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0235	0.0816
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0247	0.0856
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0199	0.1838	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0108	0.0897	0.3114
Echinococcus granulosus	carbonic anhydrase	0.0108	0.0897	0.3114
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0235	0.0125
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0235	0.0816
Trypanosoma brucei	carbonic anhydrase-like protein	0.0199	0.1838	1
Echinococcus multilocularis	carbonic anhydrase	0.0108	0.0897	0.3114
Brugia malayi	RNA, U transporter 1	0.008	0.0611	0.3325
Echinococcus multilocularis	carbonic anhydrase	0.0108	0.0897	0.3114
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0235	1
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0077	0.3256
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0397	0.2161
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0276	0.2637	0.259
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0229	0.2144	0.2059
Onchocerca volvulus	Putative sulfate transporter	0.0198	0.1827	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0235	0.0816
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0077	0.0266
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0235	0.1279
Echinococcus granulosus	carbonic anhydrase	0.0108	0.0897	0.3114
Echinococcus granulosus	carbonic anhydrase	0.0108	0.0897	0.3114
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0235	0.0816
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0108	0.0897	0.4883
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0247	0.0856
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0048	0.0279	0.0231
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0022	0.0118
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0397	0.0175
Schistosoma mansoni	importin beta-1	0.0028	0.0077	0.0266
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0108	0.0897	0.4883
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0397	0.1378
Plasmodium vivax	sulfate transporter, putative	0.0032	0.0112	0.4754
Schistosoma mansoni	carbonic anhydrase	0.0108	0.0897	0.3114
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0199	0.1838	0.6378
Leishmania major	hypothetical protein, conserved	0.0043	0.0235	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0897	0.3114
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0235	0.1279
Loa Loa (eye worm)	carbonic anhydrase 3	0.0199	0.1838	0.6378
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.0112	0.0608
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2651	0.2606
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0077	0.0266
Onchocerca volvulus		0.0198	0.1827	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0897	0.3114
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0897	0.3114

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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: CHEMBL1317323

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 1236828