Detailed information for compound 1384727

Basic information

Technical information
  • TDR Targets ID: 1384727
  • Name: CBMicro_036476
  • MW: 275.386 | Formula: C17H25NO2
  • H donors: 0 H acceptors: 1 LogP: 2.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N1CC23C=CC(O2)CC3CC21CCCCC2
  • InChi: 1S/C17H25NO2/c1-2-15(19)18-12-17-9-6-14(20-17)10-13(17)11-16(18)7-4-3-5-8-16/h6,9,13-14H,2-5,7-8,10-12H2,1H3
  • InChiKey: ZVSXBCIDRDUSKT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Oprea1_272232
  • BIM-0036464.P001
  • ChemDiv2_000428
  • MLS000110862
  • SMR000106791

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
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
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni aldehyde dehydrogenase 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
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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 mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
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
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
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
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Retinal dehydrogenase 1, putative 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 braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
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
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0135 0.1552 0.1552
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0135 0.1552 0.1411
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0135 0.1552 0.1552
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0535 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0135 0.1552 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0249 0.0087
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0535 1 1
Schistosoma mansoni glutathione synthetase 0.0135 0.1552 0.1552
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0164 0.0164
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0164 0.0164
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0249 0.0249
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0135 0.1552 0.1552
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0249 0.0087
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0135 0.1552 0.1552
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0535 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0535 1 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0164 0.0164
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0249 0.0249
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0535 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0535 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0535 1 1
Leishmania major farnesyl pyrophosphate synthase 0.0535 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.0535 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0135 0.1552 0.1552
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0249 0.0249
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0135 0.1552 0.5
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0135 0.1552 0.1552
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0535 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0249 0.0249
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0135 0.1552 0.1552
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0135 0.1552 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0535 1 1
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0135 0.1552 0.1411
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0135 0.1552 0.1552
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0135 0.1552 0.5
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0135 0.1552 0.1411
Schistosoma mansoni trans-prenyltransferase 0.0135 0.1552 0.1552
Leishmania major polyprenyl synthase, putative 0.0135 0.1552 0.1552
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0135 0.1552 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0135 0.1552 0.1552
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0535 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0535 1 1
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0135 0.1552 0.1411
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0164 0.0164
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0135 0.1552 0.1552
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0135 0.1552 0.5
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0135 0.1552 0.1552
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0535 1 1
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0135 0.1552 0.1411
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0135 0.1552 0.1552
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0249 0.0087
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0535 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0065 0.0065
Loa Loa (eye worm) polyprenyl synthetase 0.0135 0.1552 0.1552
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0164 0.0164
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0135 0.1552 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0249 0.0087
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0135 0.1552 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0249 0.0249
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0535 1 1
Leishmania major solanesyl-diphosphate synthase, putative 0.0135 0.1552 0.1552
Loa Loa (eye worm) polyprenyl synthetase 0.0535 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0249 0.0249
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0535 1 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0135 0.1552 0.1552
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0135 0.1552 0.1552
Trypanosoma cruzi polyprenyl synthase, putative 0.0135 0.1552 0.1552
Brugia malayi Polyprenyl synthetase family protein 0.0135 0.1552 0.1552
Trypanosoma cruzi polyprenyl synthase, putative 0.0135 0.1552 0.1552

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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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