Detailed information for compound 1363399

Basic information

Technical information
  • TDR Targets ID: 1363399
  • Name: 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-c yclohexylacetamide
  • MW: 338.443 | Formula: C21H26N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(cc(c1C)C(=O)C)c1ccccc1)NC1CCCCC1
  • InChi: 1S/C21H26N2O2/c1-15-19(16(2)24)13-20(17-9-5-3-6-10-17)23(15)14-21(25)22-18-11-7-4-8-12-18/h3,5-6,9-10,13,18H,4,7-8,11-12,14H2,1-2H3,(H,22,25)
  • InChiKey: BPANUONLBCBVKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3-acetyl-2-methyl-5-phenyl-pyrrol-1-yl)-N-cyclohexyl-acetamide
  • 2-(3-acetyl-2-methyl-5-phenyl-1-pyrrolyl)-N-cyclohexylacetamide
  • N-cyclohexyl-2-(3-ethanoyl-2-methyl-5-phenyl-pyrrol-1-yl)ethanamide
  • MLS000682726
  • 2-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-cyclohexylacetamide
  • K906-2700
  • NCGC00140802-01
  • SMR000312083

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.006 0.0013 0.0013
Toxoplasma gondii pyruvate carboxylase 0.0651 0.3593 0.3584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0232 0.1053 0.2905
Loa Loa (eye worm) hypothetical protein 0.006 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0175 0.071 0.0737
Brugia malayi RNA binding protein 0.0133 0.0453 0.047
Chlamydia trachomatis biotin carboxylase 0.0591 0.323 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0147 0.0541 0.0529
Brugia malayi TAR-binding protein 0.0133 0.0453 0.047
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0651 0.3593 1
Leishmania major carboxylase, putative 0.0651 0.3593 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase 0.1058 0.6058 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0651 0.3593 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0147 0.0541 0.0529
Brugia malayi Carboxyl transferase domain containing protein 0.165 0.9637 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0232 0.1053 0.2905
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0651 0.3593 0.3584
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0651 0.3593 0.3584
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0232 0.1053 0.1041
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1053 0.1041
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0147 0.0541 0.1476
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.171 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0453 0.044
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0453 0.044
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0232 0.1053 0.2905
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0651 0.3593 0.5922
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1053 0.172
Schistosoma mansoni acetyl-CoA carboxylase 0.171 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0651 0.3593 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0651 0.3593 1
Brugia malayi follicle stimulating hormone receptor 0.0268 0.1275 0.1323
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0651 0.3593 1
Loa Loa (eye worm) RNA binding protein 0.0133 0.0453 0.047
Brugia malayi hypothetical protein 0.0148 0.0546 0.0567
Plasmodium falciparum carbamoyl phosphate synthetase 0.0147 0.0541 0.0742
Leishmania major acetyl-CoA carboxylase, putative 0.171 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1237 0.714 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0546 0.0567
Loa Loa (eye worm) hypothetical protein 0.0148 0.0546 0.0567
Loa Loa (eye worm) TAR-binding protein 0.0133 0.0453 0.047
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1053 0.172
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0292 0.1415 0.5
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0232 0.1053 0.1041
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0651 0.3593 0.3584
Schistosoma mansoni pyruvate carboxylase 0.0651 0.3593 0.3584
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0147 0.0541 0.0529
Schistosoma mansoni hypothetical protein 0.0369 0.1884 0.1874
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0651 0.3593 0.3584
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.171 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0651 0.3593 0.5922
Trypanosoma brucei unspecified product 0.0428 0.2242 0.2232
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0232 0.1053 0.1041
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0232 0.1053 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0651 0.3593 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0147 0.0541 0.0529
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0232 0.1053 0.2905
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0147 0.0541 0.0742
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0232 0.1053 0.2905
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0232 0.1053 0.1041
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0232 0.1053 0.3233
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0651 0.3593 1
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.0453 0.047
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.165 0.9637 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1053 0.1041
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0147 0.0541 0.0874
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0232 0.1053 0.172
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0232 0.1053 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0651 0.3593 0.3584
Onchocerca volvulus 0.0175 0.071 1
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.006 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.006 0.0013 0.0013
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0232 0.1053 0.2905
Brugia malayi hypothetical protein 0.0175 0.071 0.0737
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0147 0.0541 0.1476
Echinococcus multilocularis tar DNA binding protein 0.0133 0.0453 0.044
Loa Loa (eye worm) hypothetical protein 0.006 0.0013 0.0013
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0147 0.0541 0.0529
Echinococcus granulosus tar DNA binding protein 0.0133 0.0453 0.044
Schistosoma mansoni hypothetical protein 0.0369 0.1884 0.1874
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0453 0.044
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1237 0.714 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.171 1 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0232 0.1053 0.2905
Echinococcus multilocularis geminin 0.0369 0.1884 0.1874
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.0453 0.047
Toxoplasma gondii carbamoylphosphate synthetase 0.0147 0.0541 0.0529
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0232 0.1053 0.1041
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0268 0.1275 0.1323
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0232 0.1053 0.2905
Echinococcus granulosus geminin 0.0369 0.1884 0.1874
Mycobacterium ulcerans pyruvate carboxylase 0.0651 0.3593 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0232 0.1053 0.2905
Treponema pallidum pyruvate carboxylase subunit B 0.006 0.0013 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0453 0.044
Trypanosoma brucei acetyl-CoA carboxylase 0.171 1 1
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0147 0.0541 0.0874
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.006 0.0013 0.0013
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0651 0.3593 0.3584
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0651 0.3593 0.3584
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0292 0.1415 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0453 0.044
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0232 0.1053 0.2905

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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