Detailed information for compound 1407326

Basic information

Technical information
  • TDR Targets ID: 1407326
  • Name: [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-6- fluorobenzoate
  • MW: 299.725 | Formula: C14H15ClFNO3
  • H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCC1)COC(=O)c1c(F)cccc1Cl
  • InChi: 1S/C14H15ClFNO3/c15-10-6-3-7-11(16)13(10)14(19)20-8-12(18)17-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2,(H,17,18)
  • InChiKey: IVQCZKVAXOHTIS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(cyclopentylamino)-2-oxo-ethyl] 2-chloro-6-fluoro-benzoate
  • 2-chloro-6-fluorobenzoic acid [2-(cyclopentylamino)-2-oxoethyl] ester
  • 2-chloro-6-fluoro-benzoic acid [2-(cyclopentylamino)-2-keto-ethyl] ester
  • T0518-3551
  • ZINC03339663
  • Oprea1_011334

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0034 0.0191 0.1816
Loa Loa (eye worm) hypothetical protein 0.0267 0.2611 0.7003
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0117 0.105 0.2816
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0023 0.008 0.0686
Echinococcus multilocularis hyperpolarization activated cyclic 0.0023 0.008 0.008
Schistosoma mansoni voltage-gated potassium channel 0.0018 0.0031 0.0267
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0117 0.105 1
Schistosoma mansoni voltage-gated potassium channel 0.0034 0.0191 0.1643
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.1161 1
Brugia malayi Cyclic-nucleotide gated cation channel 0.0023 0.008 0.0213
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0023 0.008 0.0686
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0023 0.008 0.008
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0023 0.008 0.0213
Loa Loa (eye worm) hypothetical protein 0.0101 0.089 0.2387
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0023 0.008 0.0686
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0023 0.008 0.0213
Loa Loa (eye worm) hypothetical protein 0.0267 0.2611 0.7003
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0034 0.0191 0.0511
Echinococcus granulosus hyperpolarization activated cyclic 0.0023 0.008 0.0758
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0109 0.097 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0023 0.008 0.0758
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0023 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0375 0.3729 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0.008 0.082
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0023 0.008 0.008
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0109 0.097 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.1828 0.4902
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0023 0.008 0.0758
Echinococcus granulosus voltage gated potassium channel 0.0034 0.0191 0.1816
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0023 0.008 0.0686
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.008 0.0686
Trypanosoma brucei C-8 sterol isomerase, putative 0.0375 0.3729 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0023 0.008 0.0758
Schistosoma mansoni voltage-gated potassium channel 0.0034 0.0191 0.1643
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0.008 0.082
Loa Loa (eye worm) hypothetical protein 0.0034 0.0191 0.0511
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0034 0.0191 0.0191
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0375 0.3729 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.008 0.0213
Echinococcus multilocularis hyperpolarization activated cyclic 0.0023 0.008 0.008
Schistosoma mansoni 60S ribosomal protein L21 0.0018 0.0031 0.0267
Echinococcus multilocularis voltage gated potassium channel 0.0034 0.0191 0.0191
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0267 0.2611 0.7003
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0375 0.3729 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.2611 0.7003
Leishmania major C-8 sterol isomerase-like protein 0.0375 0.3729 1
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.1161 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0023 0.008 0.0686
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0117 0.105 0.2816
Toxoplasma gondii hypothetical protein 0.0267 0.2611 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0023 0.008 0.0758
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0023 0.008 0.0758
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0117 0.105 0.105

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.575 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

Bibliographic References

No literature references available for this target.

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