Detailed information for compound 1429442

Basic information

Technical information
  • TDR Targets ID: 1429442
  • Name: [2-(1-adamantylamino)-2-oxoethyl] (2S)-1-(4-c hlorophenyl)sulfonylpyrrolidine-2-carboxylate
  • MW: 481.005 | Formula: C23H29ClN2O5S
  • H donors: 1 H acceptors: 4 LogP: 4.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C23H29ClN2O5S/c24-18-3-5-19(6-4-18)32(29,30)26-7-1-2-20(26)22(28)31-14-21(27)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h3-6,15-17,20H,1-2,7-14H2,(H,25,27)/t15?,16?,17?,20-,23?/m0/s1
  • InChiKey: WKQKQEYXBGYQAH-SXYIGIQMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(1-adamantylamino)-2-oxo-ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
  • (2S)-1-(4-chlorophenyl)sulfonyl-2-pyrrolidinecarboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester
  • (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester
  • MLS000336596
  • SMR000248208
  • T5216600

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis fatty acid amide hydrolase 1 0.198 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.1428 0.7149 1
Schistosoma mansoni fatty-acid amide hydrolase 0.198 1 1
Trypanosoma cruzi amidase, putative 0.0239 0.1016 0.1152
Mycobacterium ulcerans amidase 0.0239 0.1016 0.1152
Trichomonas vaginalis conserved hypothetical protein 0.1428 0.7149 1
Brugia malayi Protein C20orf22 0.0084 0.0218 0.0218
Entamoeba histolytica hypothetical protein 0.0084 0.0218 0.0305
Toxoplasma gondii phospholipase 0.0084 0.0218 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0944 0.4656 0.4656
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.1428 0.7149 1
Trypanosoma cruzi amidase, putative 0.0239 0.1016 0.1152
Echinococcus multilocularis Phospholipase carboxylesterase 0.0084 0.0218 0.0218
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0059 0.0059
Mycobacterium tuberculosis Possible lysophospholipase 0.1428 0.7149 1
Mycobacterium ulcerans amidase 0.0239 0.1016 0.1152
Trypanosoma brucei monoglyceride lipase, putative 0.1428 0.7149 1
Mycobacterium ulcerans amidase 0.0239 0.1016 0.1152
Schistosoma mansoni hypothetical protein 0.0197 0.0802 0.0802
Echinococcus granulosus abhydrolase domain containing 3 0.0084 0.0218 0.0218
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0239 0.1016 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0218 0.016
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0239 0.1016 0.1152
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0239 0.1016 0.1152
Loa Loa (eye worm) hypothetical protein 0.0084 0.0218 0.016
Mycobacterium ulcerans peptide amidase, GatA 0.0239 0.1016 0.1152
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0084 0.0218 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.1428 0.7149 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0059 0.0059
Trichomonas vaginalis conserved hypothetical protein 0.1428 0.7149 1
Schistosoma mansoni hypothetical protein 0.0197 0.0802 0.0802
Echinococcus granulosus fatty acid amide hydrolase 1 0.198 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.198 1 1
Plasmodium falciparum esterase, putative 0.1428 0.7149 1
Echinococcus multilocularis abhydrolase domain containing 3 0.0084 0.0218 0.0218
Brugia malayi Amidase family protein 0.0239 0.1016 0.1016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0059 0.0059
Echinococcus granulosus geminin 0.0197 0.0802 0.0802
Schistosoma mansoni amidase 0.198 1 1
Toxoplasma gondii esterase/lipase/thioesterase domain-containing protein 0.0084 0.0218 0.5
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0084 0.0218 0.5
Entamoeba histolytica ;Alias 0.0084 0.0218 0.0305
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0239 0.1016 0.1152
Brugia malayi MGC83647 protein 0.0084 0.0218 0.0218
Echinococcus granulosus abhydrolase domain containing protein 13 0.0084 0.0218 0.0218
Mycobacterium ulcerans amidase 0.0239 0.1016 0.1152
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0239 0.1016 0.1152
Loa Loa (eye worm) amidase 0.0239 0.1016 0.0963
Plasmodium falciparum lysophospholipase, putative 0.1428 0.7149 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0239 0.1016 0.1152
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0239 0.1016 0.1016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0059 0.0059
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.1428 0.7149 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0059 0.0059
Echinococcus multilocularis geminin 0.0197 0.0802 0.0802
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0059 0.0059
Plasmodium falciparum lysophospholipase, putative 0.1428 0.7149 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0239 0.1016 0.1016
Echinococcus granulosus Phospholipase carboxylesterase 0.0084 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0084 0.0218 0.016
Toxoplasma gondii hypothetical protein 0.0084 0.0218 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.1428 0.7149 1
Toxoplasma gondii hypothetical protein 0.0084 0.0218 0.5
Plasmodium falciparum lysophospholipase, putative 0.1428 0.7149 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.0218 0.0305
Trypanosoma cruzi monoglyceride lipase, putative 0.1428 0.7149 1
Trypanosoma brucei monoglyceride lipase, putative 0.1428 0.7149 1
Schistosoma mansoni peptidase 0.0084 0.0218 0.0218
Toxoplasma gondii protein c14orf29, putative 0.0084 0.0218 0.5
Brugia malayi MGC79044 protein 0.0084 0.0218 0.0218
Brugia malayi putative amidase 0.0239 0.1016 0.1016
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0084 0.0218 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.198 1 1
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0084 0.0218 0.0218
Echinococcus granulosus monoacylglycerol lipase abhd12 0.0084 0.0218 0.0218
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.1428 0.7149 1
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0239 0.1016 0.1152
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0239 0.1016 0.5
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0239 0.1016 0.1152
Mycobacterium ulcerans amidase 0.0239 0.1016 0.1152
Schistosoma mansoni fatty-acid amide hydrolase 0.0239 0.1016 0.1016
Echinococcus granulosus fatty acid amide hydrolase 1 0.0239 0.1016 0.1016
Loa Loa (eye worm) hypothetical protein 0.198 1 1
Echinococcus multilocularis monoacylglycerol lipase abhd12 0.0084 0.0218 0.0218
Loa Loa (eye worm) amidase 0.0239 0.1016 0.0963
Plasmodium vivax PST-A protein 0.1428 0.7149 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0239 0.1016 0.1016
Toxoplasma gondii peptidase S15, putative 0.0084 0.0218 0.5
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0239 0.1016 0.1016
Toxoplasma gondii hypothetical protein 0.0084 0.0218 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.1428 0.7149 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.1428 0.7149 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0239 0.1016 0.1152
Mycobacterium ulcerans lysophospholipase 0.1428 0.7149 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0239 0.1016 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0218 0.016
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0059 0.0059
Leishmania major hypothetical protein, conserved 0.0239 0.1016 0.1152
Toxoplasma gondii hypothetical protein 0.0084 0.0218 0.5
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0239 0.1016 0.1152
Toxoplasma gondii phospholipase/carboxylesterase 0.0084 0.0218 0.5
Brugia malayi Amidase family protein 0.0239 0.1016 0.1016
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.1428 0.7149 1
Mycobacterium ulcerans hypothetical protein 0.1428 0.7149 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0059 0.0059
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0084 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0084 0.0218 0.016
Entamoeba histolytica hypothetical protein 0.0084 0.0218 0.0305
Leishmania major monoglyceride lipase, putative 0.1428 0.7149 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 37.6505 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 (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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

Bibliographic References

No literature references available for this target.

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