Detailed information for compound 1267062

Basic information

Technical information
  • TDR Targets ID: 1267062
  • Name: 3-[[cyclohexyl-[(1-cyclopentyltetrazol-5-yl)m ethyl]amino]methyl]-7,8-dimethyl-1H-quinolin- 2-one
  • MW: 434.577 | Formula: C25H34N6O
  • H donors: 1 H acceptors: 5 LogP: 4.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2c(cc1CN(C1CCCCC1)Cc1nnnn1C1CCCC1)ccc(c2C)C
  • InChi: 1S/C25H34N6O/c1-17-12-13-19-14-20(25(32)26-24(19)18(17)2)15-30(21-8-4-3-5-9-21)16-23-27-28-29-31(23)22-10-6-7-11-22/h12-14,21-22H,3-11,15-16H2,1-2H3,(H,26,32)
  • InChiKey: OXNGJLIMMVBJDI-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[[cyclohexyl-[(1-cyclopentyl-5-tetrazolyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
  • 3-[[cyclohexyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7,8-dimethyl-carbostyril
  • 3-[[cyclohexyl-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
  • MLS000031292
  • 3-{[Cyclohexyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-7,8-dimethyl-1H-quinolin-2-one
  • Oprea1_409912
  • SMR000003200
  • ASN 04369494

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 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor 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
Toxoplasma gondii aldehyde dehydrogenase 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
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Schistosoma mansoni 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Candida albicans Mitochondrial 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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 granulosus retinoic acid receptor rxr beta a 0.0301 0.4499 1
Echinococcus multilocularis FTZ F1 alpha 0.0202 0.0499 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0303 0.4615 0.6615
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0202 0.0499 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0202 0.0499 1
Brugia malayi nuclear hormone receptor 0.0303 0.4615 0.6615
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0202 0.0499 1
Loa Loa (eye worm) hypothetical protein 0.0355 0.6722 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0202 0.0499 1
Brugia malayi ecdysteroid receptor 0.0355 0.6722 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0202 0.0499 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0202 0.0499 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0202 0.0499 1
Schistosoma mansoni retinoic acid receptor RXR 0.0301 0.4499 0.421
Loa Loa (eye worm) hypothetical protein 0.0212 0.0888 0.0625
Onchocerca volvulus Bile acid receptor homolog 0.0355 0.6722 0.7222
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0414 0.9115 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0202 0.0499 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 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) 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

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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