Detailed information for compound 1299369

Basic information

Technical information
  • TDR Targets ID: 1299369
  • Name: 2-[[2-(cyclopentyl-propanoylamino)acetyl]amin o]-4,5-dimethylthiophene-3-carboxamide
  • MW: 351.464 | Formula: C17H25N3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N(C1CCCC1)CC(=O)Nc1sc(c(c1C(=O)N)C)C
  • InChi: 1S/C17H25N3O3S/c1-4-14(22)20(12-7-5-6-8-12)9-13(21)19-17-15(16(18)23)10(2)11(3)24-17/h12H,4-9H2,1-3H3,(H2,18,23)(H,19,21)
  • InChiKey: YBJZNKVVDSUNJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(cyclopentyl-propanoyl-amino)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxamide
  • 2-[[2-(cyclopentyl-(1-oxopropyl)amino)-1-oxoethyl]amino]-4,5-dimethyl-3-thiophenecarboxamide
  • 2-[[2-(cyclopentyl-propionyl-amino)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxamide
  • 2-[2-(cyclopentyl-propanoyl-amino)ethanoylamino]-4,5-dimethyl-thiophene-3-carboxamide
  • ZINC01368363
  • ASN 06156283
  • MLS000709943
  • SMR000287110

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.6199 0.6199
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0826 0.0826
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0826 0.1332
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0826 0.1332
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0826 0.0826
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.6199 0.6199
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0826 0.1332
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0826 0.0826
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.6199 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0826 0.1332
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0826 0.1332
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0826 0.0826
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0826 0.1332
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0826 0.0826
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0826 0.1332
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0826 0.1332
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0826 0.1332
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Entamoeba histolytica hypothetical protein 0.0042 0.5306 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.0826 0.0826
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0826 0.1332
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0826 0.1332
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.6199 0.6199
Brugia malayi nuclear hormone receptor 0.0012 0.0826 0.1332
Brugia malayi nuclear receptor NHR-88 0.0012 0.0826 0.1332
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0826 0.1332
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0826 0.0826
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.6199 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0826 0.0826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0826 0.1332
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0826 0.1332
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0826 0.0826
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.6199 0.6199
Brugia malayi hypothetical protein 0.0042 0.5306 0.856
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0826 0.0826
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0826 0.0826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0826 0.1332
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0826 0.1332
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0826 0.0826
Onchocerca volvulus 0.0012 0.0826 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0826 0.0826
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0826 0.0826
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0826 0.1332
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0826 0.1332
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0826 0.0826
Brugia malayi ecdysteroid receptor 0.0012 0.0826 0.1332
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0826 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0826 0.0826
Entamoeba histolytica hypothetical protein 0.0042 0.5306 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0826 0.0826
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.6199 0.6199
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0826 0.0826
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0826 0.0826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0826 0.1332
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0826 0.0826
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0826 0.1332
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0826 0.0826
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0826 0.0826
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0826 0.0826
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0826 0.0826
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.5306 0.5306
Entamoeba histolytica hypothetical protein 0.0042 0.5306 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0826 0.1332
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0826 0.0826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0826 0.1332
Brugia malayi steroid hormone receptor 0.0012 0.0826 0.1332
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0826 0.1332
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0826 0.0826
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.5306 0.5306
Entamoeba histolytica hypothetical protein 0.0042 0.5306 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0826 0.0826
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0826 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0826 0.0826
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.6199 0.6199
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0826 0.0826
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.6199 0.6199
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0826 0.1332
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.5306 0.5306
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0826 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.5306 0.5306
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0826 0.0826
Loa Loa (eye worm) hypothetical protein 0.0012 0.0826 0.1332
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0826 0.0826

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 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 (functional) 50.1187 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.