Detailed information for compound 974053

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.343 | Formula: C22H24Cl2N2O4
  • H donors: 1 H acceptors: 2 LogP: 4.53 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)OC[C@@H]1CO[C@@](O1)(CCc1ccc(cc1)Cl)Cn1ccnc1.Cl
  • InChi: 1S/C22H23ClN2O4.ClH/c23-18-3-1-17(2-4-18)9-10-22(15-25-12-11-24-16-25)28-14-21(29-22)13-27-20-7-5-19(26)6-8-20;/h1-8,11-12,16,21,26H,9-10,13-15H2;1H/t21-,22-;/m1./s1
  • InChiKey: SUICCSIONKTLRB-HLUKFBSCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Heme oxygenase 2 Starlite/ChEMBL References
Rattus norvegicus Heme oxygenase 1 Starlite/ChEMBL References
Rattus norvegicus Cytochrome P450 3A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani cytochrome p450-like protein 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
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 congolense cytochrome P450, putative 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) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans heme oxygenase induced when hemin is sole source of iron Get druggable targets OG5_130942 All targets in OG5_130942
Candida albicans cytochrome P450 56 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
Brugia malayi Cytochrome P450 family protein 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
Loa Loa (eye worm) CYP4Cod1 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 similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Leishmania braziliensis cytochrome p450-like protein 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 major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative 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
Candida albicans heme oxygenase induced when hemin is sole source of iron Get druggable targets OG5_130942 All targets in OG5_130942
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
Trypanosoma cruzi cytochrome P450, putative 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
Trypanosoma cruzi cytochrome p450-like protein, putative Cytochrome P450 3A1   504 aa 442 aa 23.8 %
Onchocerca volvulus Cytochrome P450 3A1   504 aa 408 aa 27.2 %
Leishmania mexicana cytochrome p450-like protein Cytochrome P450 3A1   504 aa 456 aa 21.3 %
Onchocerca volvulus Cytochrome P450 3A1   504 aa 477 aa 23.3 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 468 aa 22.0 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 446 aa 25.3 %
Candida albicans heme oxygenase induced when hemin is sole source of iron Heme oxygenase 1   289 aa 232 aa 24.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 475 aa 22.9 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 468 aa 23.5 %
Drosophila melanogaster shadow Cytochrome P450 3A1   504 aa 503 aa 22.3 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 434 aa 24.6 %
Candida albicans weak similarity to fungal trichodiene oxygenase, P450 monooxygenase involved in mycotoxin trichothecene biosynthesis, CYP58 Cytochrome P450 3A1   504 aa 447 aa 24.2 %
Candida albicans heme oxygenase induced when hemin is sole source of iron Heme oxygenase 1   289 aa 232 aa 24.6 %
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 3A1   504 aa 467 aa 24.2 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 493 aa 21.1 %
Candida albicans weak similarity to fungal trichodiene oxygenase, P450 monooxygenase involved in mycotoxin trichothecene biosynthesis, CYP58 Cytochrome P450 3A1   504 aa 447 aa 24.2 %
Drosophila melanogaster CG1829 gene product from transcript CG1829-RB Cytochrome P450 3A1   504 aa 503 aa 30.8 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 486 aa 20.4 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 483 aa 25.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 414 aa 24.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 498 aa 21.7 %
Drosophila melanogaster CG15077 gene product from transcript CG15077-RA Cytochrome P450 3A1   504 aa 411 aa 24.1 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 3A1   504 aa 451 aa 23.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 3A1   504 aa 410 aa 22.7 %
Drosophila melanogaster CG8859 gene product from transcript CG8859-RA Cytochrome P450 3A1   504 aa 445 aa 31.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00538972 0.0160403 0.0272832
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0228735 0.141471 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0150451 0.0853097 0.145104
Schistosoma mansoni thyroid hormone receptor 0.00538972 0.0160403 0.0272832
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0694541 0.475647 0.809035
Loa Loa (eye worm) IMP dehydrogenase 1 0.0228735 0.141471 1
Echinococcus multilocularis ecdysone induced protein 78C 0.00538972 0.0160403 0.0272832
Onchocerca volvulus Putative GMP reductase 0.0103549 0.0516611 0.514235
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00538972 0.0160403 0.0272832
Brugia malayi hypothetical protein 0.0150451 0.0853097 0.597775
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00538972 0.0160403 0.0272832
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00538972 0.0160403 0.0272832
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 0.5
Onchocerca volvulus 0.0150451 0.0853097 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00538972 0.0160403 0.101671
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Echinococcus multilocularis RUN 0.0150451 0.0853097 0.145104
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0228735 0.141471 0.24063
Echinococcus multilocularis FTZ F1 alpha 0.00538972 0.0160403 0.0272832
Brugia malayi Nuclear hormone receptor-like 1 0.00538972 0.0160403 0.101671
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00538972 0.0160403 0.0850285
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 0.5
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 0.5
Onchocerca volvulus 0.0150451 0.0853097 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.00538972 0.0160403 0.0850285
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00538972 0.0160403 0.101671
Trypanosoma cruzi GMP reductase 0.0228735 0.141471 0.5
Leishmania major guanosine monophosphate reductase 0.0228735 0.141471 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00538972 0.0160403 0.0272832
Schistosoma mansoni RAR-like nuclear receptor 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00538972 0.0160403 0.0850285
Trypanosoma brucei GMP reductase 0.0228735 0.141471 0.5
Schistosoma mansoni thyroid hormone receptor 0.00538972 0.0160403 0.0272832
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00428096 0.0080859 0.0137534
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0103549 0.0516611 0.356785
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0228735 0.141471 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00538972 0.0160403 0.101671
Echinococcus multilocularis lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0228735 0.141471 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.00538972 0.0160403 0.101671
Loa Loa (eye worm) hypothetical protein 0.0150451 0.0853097 0.590323
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0851036 0.587919 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0851036 0.587919 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 0.142543 1 1
Mycobacterium ulcerans TetR family transcriptional regulator 0.142543 1 1
Echinococcus granulosus Polycystic kidney disease protein 0.0150451 0.0853097 0.145104
Schistosoma mansoni lipoxygenase 0.0580224 0.393635 0.669538
Echinococcus granulosus FTZ F1 alpha 0.00538972 0.0160403 0.0272832
Brugia malayi Metabotropic glutamate receptor precursor. 0.00376495 0.00438398 0.0181891
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00538972 0.0160403 0.101671
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00463496 0.0106256 0.0180732
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Loa Loa (eye worm) GMP reductase 0.0103549 0.0516611 0.344869
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Schistosoma mansoni rab6-interacting 0.0150451 0.0853097 0.145104
Trypanosoma cruzi GMP reductase 0.0228735 0.141471 0.5
Schistosoma mansoni nuclear hormone receptor 0.00538972 0.0160403 0.0272832
Brugia malayi GMP reductase 0.0103549 0.0516611 0.356785
Loa Loa (eye worm) doublecortin family protein 0.0150451 0.0853097 0.590323
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0228735 0.141471 0.5
Toxoplasma gondii IMP dehydrogenas 0.0228735 0.141471 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00538972 0.0160403 0.101671
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00538972 0.0160403 0.0850285
Brugia malayi steroid hormone receptor 0.00538972 0.0160403 0.101671
Brugia malayi ecdysteroid receptor 0.00538972 0.0160403 0.101671
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00538972 0.0160403 0.101671
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00538972 0.0160403 0.0272832
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00538972 0.0160403 0.101671
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0228735 0.141471 0.24063
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00538972 0.0160403 0.101671
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00538972 0.0160403 0.101671
Echinococcus granulosus ecdysone induced protein 78C 0.00538972 0.0160403 0.0272832
Brugia malayi nuclear hormone receptor 0.00538972 0.0160403 0.101671
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00538972 0.0160403 0.0272832
Mycobacterium ulcerans AcrR family transcriptional regulator 0.142543 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0228735 0.141471 0.0796377
Schistosoma mansoni coup transcription factor 0.00538972 0.0160403 0.0272832
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0228735 0.141471 0.0947025
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Schistosoma mansoni polycystin 1-related 0.0150451 0.0853097 0.145104
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.142543 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Schistosoma mansoni loxhd1 0.0150451 0.0853097 0.145104
Schistosoma mansoni retinoic acid receptor RXR 0.00538972 0.0160403 0.0272832
Echinococcus granulosus RUN 0.0150451 0.0853097 0.145104
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0228735 0.141471 0.0947025
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0103549 0.0516611 0.356785
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0125186 0.0671838 0.0163683
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00538972 0.0160403 0.0272832
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0228735 0.141471 0.24063
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00538972 0.0160403 0.0850285
Schistosoma mansoni steroid hormone receptor ad4bp 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Echinococcus multilocularis thyroid hormone receptor alpha 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) hypothetical protein 0.00463496 0.0106256 0.0455302
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00538972 0.0160403 0.0272832
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Mycobacterium ulcerans transcriptional regulator 0.142543 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.00463496 0.0106256 0.0180732
Leishmania major inosine-5-monophosphate dehydrogenase 0.0228735 0.141471 0.5
Brugia malayi hypothetical protein 0.0150451 0.0853097 0.597775
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00538972 0.0160403 0.0850285
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00538972 0.0160403 0.101671
Echinococcus multilocularis lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00538972 0.0160403 0.101671
Brugia malayi Steroid receptor seven-up type 2 0.00538972 0.0160403 0.101671
Brugia malayi nuclear receptor NHR-88 0.00538972 0.0160403 0.101671
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00538972 0.0160403 0.0850285
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00538972 0.0160403 0.101671
Schistosoma mansoni rab6-interacting 0.0150451 0.0853097 0.145104
Schistosoma mansoni hypothetical protein 0.0150451 0.0853097 0.145104
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0228735 0.141471 0.0947025
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00538972 0.0160403 0.0272832
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Brugia malayi Doublecortin family protein 0.0150451 0.0853097 0.597775
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00538972 0.0160403 0.0272832
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) steroid hormone receptor 0.00538972 0.0160403 0.0850285
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00538972 0.0160403 0.0272832
Schistosoma mansoni lipoxygenase 0.0851036 0.587919 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00538972 0.0160403 0.101671
Loa Loa (eye worm) hypothetical protein 0.0150451 0.0853097 0.590323

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.1 uM Antimalarial activity against Plasmodium falciparum ChEMBL. 16495054
IC50 (binding) = 1.8 uM Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography ChEMBL. 19268600
IC50 (ADMET) = 2 uM Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry ChEMBL. 19268600
IC50 (binding) = 7.1 uM Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography ChEMBL. 19268600
IC50 (ADMET) > 100 uM Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry ChEMBL. 19268600

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 16495054

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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