Detailed information for compound 1425993

Basic information

Technical information
  • TDR Targets ID: 1425993
  • Name: UPCMLD00WJLV1086:001
  • MW: 258.269 | Formula: C15H14O4
  • H donors: 0 H acceptors: 1 LogP: 3.11 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(C)(C)Cc2c1c1cc3OCOc3cc1o2
  • InChi: 1S/C15H14O4/c1-15(2)5-9(16)14-8-3-11-12(18-7-17-11)4-10(8)19-13(14)6-15/h3-4H,5-7H2,1-2H3
  • InChiKey: NNUZNYASRIIWFF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00142303-01
  • SDCCGMLS-0091840.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens arachidonate 12-lipoxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans 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
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans 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 japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
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 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis conserved hypothetical protein 0.0054 0.0353 0.0793
Brugia malayi Latrophilin receptor protein 2 0.0276 0.297 0.297
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.058 0.086
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0198 0.2049 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.005 0.0305 0.0684
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0276 0.297 0.6668
Echinococcus granulosus tar DNA binding protein 0.0402 0.4455 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0276 0.297 0.6668
Brugia malayi MH1 domain containing protein 0.0028 0.0042 0.0042
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.058 1
Schistosoma mansoni Smad4 0.005 0.0305 0.0452
Echinococcus multilocularis TGF beta signal transducer SmadC 0.005 0.0305 0.0684
Loa Loa (eye worm) transcription factor SMAD2 0.0733 0.8348 0.8348
Echinococcus multilocularis smad 0.005 0.0305 0.0684
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0198 0.2049 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0198 0.2049 0.4599
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.058 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0198 0.2049 0.4599
Brugia malayi Isocitrate dehydrogenase 0.0198 0.2049 0.2049
Schistosoma mansoni smad1 5 8 and 0.005 0.0305 0.0452
Brugia malayi RNA recognition motif domain containing protein 0.0402 0.4455 0.4455
Loa Loa (eye worm) latrophilin receptor protein 2 0.0276 0.297 0.297
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0198 0.2049 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.005 0.0305 0.0684
Schistosoma mansoni TGF-beta signal transducer Smad2 0.005 0.0305 0.0452
Brugia malayi Glycosyl transferase family 8 protein 0.0073 0.0574 0.0574
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.058 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.058 0.1303
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0198 0.2049 0.5
Schistosoma mansoni hypothetical protein 0.0276 0.297 0.4403
Echinococcus granulosus smad 0.005 0.0305 0.0684
Loa Loa (eye worm) glycosyl transferase family 8 protein 0.0073 0.0574 0.0574
Schistosoma mansoni tar DNA-binding protein 0.0402 0.4455 0.6603
Schistosoma mansoni hypothetical protein 0.0276 0.297 0.4403
Echinococcus granulosus TGF beta signal transducer SmadC 0.005 0.0305 0.0684
Brugia malayi isocitrate dehydrogenase 0.0198 0.2049 0.2049
Loa Loa (eye worm) TAR-binding protein 0.0402 0.4455 0.4455
Echinococcus granulosus Glycosyl transferase family 8 0.0073 0.0574 0.1289
Schistosoma mansoni glycosyltransferase-related 0.0073 0.0574 0.0851
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0198 0.2049 1
Schistosoma mansoni tar DNA-binding protein 0.0402 0.4455 0.6603
Loa Loa (eye worm) hypothetical protein 0.0597 0.6746 0.6746
Schistosoma mansoni lipoxygenase 0.0067 0.0502 0.0744
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.0071 0.0547 0.1228
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.058 0.1303
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0502 0.1127
Brugia malayi MH2 domain containing protein 0.0733 0.8348 0.8348
Schistosoma mansoni tar DNA-binding protein 0.0402 0.4455 0.6603
Echinococcus granulosus Glycosyltransferase protein LARGE1 0.0054 0.0353 0.0793
Loa Loa (eye worm) hypothetical protein 0.0276 0.297 0.297
Echinococcus granulosus glycosyltransferase protein LARGE2 0.0071 0.0547 0.1228
Echinococcus multilocularis GPCR, family 2 0.0276 0.297 0.6668
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.0071 0.0547 0.1228
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0024 0 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0502 0.1127
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0198 0.2049 0.3037
Brugia malayi MH2 domain containing protein 0.005 0.0305 0.0305
Brugia malayi TAR-binding protein 0.0402 0.4455 0.4455
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0198 0.2049 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0198 0.2049 0.2049
Brugia malayi latrophilin 2 splice variant baaae 0.0597 0.6746 0.6746
Brugia malayi Smad1 0.005 0.0305 0.0305
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.0071 0.0547 0.1228
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0873 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.058 0.086
Echinococcus granulosus GPCR family 2 0.0276 0.297 0.6668
Loa Loa (eye worm) MH1 domain-containing protein 0.005 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0028 0.0042 0.0042
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0276 0.297 0.6668
Echinococcus multilocularis Glycosyl transferase, family 8 0.0073 0.0574 0.1289
Echinococcus multilocularis Smad4 0.005 0.0305 0.0684
Loa Loa (eye worm) nuclear factor I 0.0028 0.0042 0.0042
Brugia malayi RNA binding protein 0.0402 0.4455 0.4455
Brugia malayi MH1 domain containing protein 0.0028 0.0042 0.0042
Schistosoma mansoni hypothetical protein 0.0276 0.297 0.4403
Toxoplasma gondii isocitrate dehydrogenase 0.0198 0.2049 1
Echinococcus multilocularis Glycosyltransferase protein LARGE1 0.0054 0.0353 0.0793
Schistosoma mansoni smad1 5 8 and 0.005 0.0305 0.0452
Loa Loa (eye worm) RNA binding protein 0.0402 0.4455 0.4455
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0198 0.2049 0.5
Schistosoma mansoni smad 0.005 0.0305 0.0452
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0276 0.297 0.297
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0276 0.297 0.6668
Schistosoma mansoni hypothetical protein 0.0276 0.297 0.4403
Schistosoma mansoni tar DNA-binding protein 0.0402 0.4455 0.6603
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0198 0.2049 0.4599
Entamoeba histolytica tartrate dehydrogenase, putative 0.0024 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0402 0.4455 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0024 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.058 0.2832
Brugia malayi MH1 domain containing protein 0.005 0.0305 0.0305
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0198 0.2049 0.4599
Brugia malayi MH1 domain containing protein 0.005 0.0305 0.0305
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0198 0.2049 1
Schistosoma mansoni hypothetical protein 0.0597 0.6746 1
Schistosoma mansoni tar DNA-binding protein 0.0402 0.4455 0.6603
Schistosoma mansoni smad1 5 8 and 0.005 0.0305 0.0452
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0024 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0402 0.4455 0.4455
Loa Loa (eye worm) Smad1 0.005 0.0305 0.0305
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0198 0.2049 0.4599
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0198 0.2049 0.4599
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.058 0.2832
Loa Loa (eye worm) hypothetical protein 0.0873 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0733 0.8348 0.8348
Echinococcus granulosus Smad4 0.005 0.0305 0.0684
Brugia malayi Calcitonin receptor-like protein seb-1 0.0873 1 1
Brugia malayi MH2 domain containing protein 0.005 0.0305 0.0305
Toxoplasma gondii isocitrate dehydrogenase 0.0198 0.2049 1
Loa Loa (eye worm) MH2 domain-containing protein 0.005 0.0305 0.0305

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No 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 (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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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