Detailed information for compound 1298703

Basic information

Technical information
  • TDR Targets ID: 1298703
  • Name: 3-cyclopentyl-N-[3-(3-cyclopentylpropanoylami no)-2,2-dimethylpropyl]propanamide
  • MW: 350.539 | Formula: C21H38N2O2
  • H donors: 2 H acceptors: 2 LogP: 5.02 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCC1CCCC1)NCC(CNC(=O)CCC1CCCC1)(C)C
  • InChi: 1S/C21H38N2O2/c1-21(2,15-22-19(24)13-11-17-7-3-4-8-17)16-23-20(25)14-12-18-9-5-6-10-18/h17-18H,3-16H2,1-2H3,(H,22,24)(H,23,25)
  • InChiKey: OMQLODWWQUZPKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-cyclopentyl-N-[3-(3-cyclopentylpropanoylamino)-2,2-dimethyl-propyl]propanamide
  • 3-cyclopentyl-N-[3-[(3-cyclopentyl-1-oxopropyl)amino]-2,2-dimethylpropyl]propanamide
  • 3-cyclopentyl-N-[3-(3-cyclopentylpropanoylamino)-2,2-dimethyl-propyl]propionamide
  • ST018391
  • ZINC04614008
  • AK-968/13034371

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0152 0.0183
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0103 0.0043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0621 0.2052
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0241 0.0862
Echinococcus granulosus sodium:glucose cotransporter 2 0.0046 0.025 0.0895
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0155
Mycobacterium leprae Isocitrate lyase 0.0692 0.4653 0.4597
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.1477 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0173 0.0326
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.006 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0103 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.078 0.2632
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0152 0.0544
Mycobacterium ulcerans isocitrate lyase AceAb 0.1477 1 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0103 0.0043
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.006 0.0007
Schistosoma mansoni inositol transporter 0.0046 0.025 0.0895
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0544
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0241 0.0454
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0788 0.5304 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0262 0.0739
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0155
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0152 0.0287
Entamoeba histolytica hypothetical protein 0.0035 0.0173 1
Echinococcus granulosus tumor protein p63 0.0328 0.2172 0.7771
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0241 0.0454
Onchocerca volvulus 0.0046 0.025 0.9249
Entamoeba histolytica hypothetical protein 0.0035 0.0173 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0241 0.0862
Echinococcus multilocularis geminin 0.0176 0.1135 0.2139
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0152 0.0183
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.0043
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0152 0.0544
Entamoeba histolytica hypothetical protein 0.0035 0.0173 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0241 0.0862
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0173 0.0619
Echinococcus granulosus GPCR family 2 0.0032 0.0152 0.0544
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0046 0.025 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0046 0.025 0.0895
Loa Loa (eye worm) hypothetical protein 0.0032 0.0152 0.0336
Onchocerca volvulus 0.0048 0.0262 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0103 0.0043
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0241 0.0661
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.006 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0103 0.5935
Echinococcus multilocularis tumor protein p63 0.0328 0.2172 0.4095
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.078 0.2632
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0241 0.0862
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0103 0.0043
Schistosoma mansoni sodium/solute symporter 0.0046 0.025 0.0895
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0046 0.025 0.0472
Giardia lamblia Replication factor C, subunit 1 0.001 0 0.5
Echinococcus multilocularis solute carrier family 5 0.0046 0.025 0.0472
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0152 0.0287
Schistosoma mansoni hypothetical protein 0.0069 0.0404 0.1446
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0621 0.1926
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0544
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.1477 1 1
Schistosoma mansoni hypothetical protein 0.0176 0.1135 0.4059
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0152 0.0336
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0046 0.025 0.0472
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0103 0.5935
Schistosoma mansoni inositol transporter 0.0046 0.025 0.0895
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.1477 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0544
Entamoeba histolytica hypothetical protein 0.0035 0.0173 1
Echinococcus granulosus solute carrier family 5 0.0046 0.025 0.0895
Schistosoma mansoni high-affinity choline transporter 0.042 0.2795 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.0043
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0404 0.112
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0103 0.0043
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0046 0.025 0.0895
Brugia malayi hypothetical protein 0.0035 0.0173 0.0261
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.0043
Loa Loa (eye worm) hypothetical protein 0.0101 0.0621 0.2052
Echinococcus granulosus high affinity choline transporter 1 0.042 0.2795 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.006 1
Echinococcus multilocularis high affinity choline transporter 1 0.042 0.2795 0.527
Echinococcus granulosus sodium:glucose cotransporter 0.0046 0.025 0.0895
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0046 0.025 0.0472
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0621 0.1926
Echinococcus granulosus geminin 0.0176 0.1135 0.4059
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0103 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0173 0.0619
Brugia malayi MH2 domain containing protein 0.0124 0.078 0.2516
Loa Loa (eye worm) hypothetical protein 0.0069 0.0404 0.1257
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0103 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0544
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0173 0.0619
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0103 0.5935
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0262 0.0938
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0241 0.0513
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0103 0.005
Mycobacterium ulcerans isocitrate lyase Icl 0.1477 1 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0152 0.0287
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0241 0.0862
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0155
Schistosoma mansoni hypothetical protein 0.0176 0.1135 0.4059
Loa Loa (eye worm) hypothetical protein 0.042 0.2795 1
Brugia malayi GH02984p 0.042 0.2795 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0103 0.005
Loa Loa (eye worm) hypothetical protein 0.0046 0.025 0.0695
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Brugia malayi Sodium:solute symporter family protein 0.0046 0.025 0.0548

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.6891 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) 20.5878 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

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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