Detailed information for compound 1762563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.639 | Formula: C31H34N6O4
  • H donors: 2 H acceptors: 4 LogP: 3.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1cnc(nc1)N1CCN(c2c1cccc2)C(=O)N[C@@H]1C2CC3CC1C[C@](C2)(C3)OC(=O)N
  • InChi: 1S/C31H34N6O4/c1-40-24-8-6-20(7-9-24)23-17-33-29(34-18-23)36-10-11-37(26-5-3-2-4-25(26)36)30(39)35-27-21-12-19-13-22(27)16-31(14-19,15-21)41-28(32)38/h2-9,17-19,21-22,27H,10-16H2,1H3,(H2,32,38)(H,35,39)/t19?,21?,22?,27-,31-
  • InChiKey: DLDBIFVUGIHIRD-KISMBWHLSA-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
Mus musculus hydroxysteroid 11-beta dehydrogenase 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Rattus norvegicus 11-beta-hydroxysteroid dehydrogenase 1 Starlite/ChEMBL References
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 556 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
Loa Loa (eye worm) hypothetical protein 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 congolense cytochrome P450, putative 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
Leishmania mexicana cytochrome p450-like 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
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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Brugia malayi Cytochrome P450 family protein 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
Trypanosoma cruzi 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
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
Candida albicans cytochrome P450 56 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
Neospora caninum short-chain dehydrogenase/reductase family protein, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 23.7 %
Trypanosoma brucei short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 22.8 %
Trypanosoma cruzi short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 29.5 %
Dictyostelium discoideum short-chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 253 aa 25.7 %
Echinococcus multilocularis 3 ketodihydrosphingosine reductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 25.4 %
Echinococcus granulosus 3 ketodihydrosphingosine reductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 25.0 %
Trypanosoma brucei gambiense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 22.8 %
Mycobacterium tuberculosis Possible multi-functional enzyme with acyl-CoA-reductase activity AcrA1 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 28.4 %
Loa Loa (eye worm) oxidoreductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 235 aa 26.0 %
Brugia malayi Dehydrogenases, short chain protein 30 11-beta-hydroxysteroid dehydrogenase 1   288 aa 272 aa 30.5 %
Plasmodium knowlesi putative oxidoreductase, short-chain dehydrogenase family, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 250 aa 24.0 %
Schistosoma mansoni steroid dehydrogenase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 27.4 %
Schistosoma mansoni oxidoreductase short chain dehydrogenase/reductase family 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 24.2 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
Schistosoma japonicum ko:K00072 sepiapterin reductase [EC1.1.1.153], putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 239 aa 22.2 %
Dictyostelium discoideum short-chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 34.0 %
Trypanosoma congolense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 257 aa 27.2 %
Trypanosoma congolense short chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 238 aa 26.9 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 235 aa 24.7 %
Schistosoma japonicum ko:K00120 similar to Dehydrogenase/reductase (SDR family) member 1 [EC:1.1.-.-], putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 233 aa 24.9 %
Loa Loa (eye worm) dehydrogenase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 23.2 %
Trypanosoma congolense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 264 aa 25.8 %
Echinococcus granulosus epidermal retinal dehydrogenase 2 11-beta-hydroxysteroid dehydrogenase 1   288 aa 268 aa 22.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid 11-beta dehydrogenase 1 292 aa 246 aa 25.2 %
Echinococcus multilocularis epidermal retinal dehydrogenase 2 11-beta-hydroxysteroid dehydrogenase 1   288 aa 302 aa 24.5 %
Dictyostelium discoideum glucose/ribitol dehydrogenase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 256 aa 22.7 %
Leishmania mexicana hypothetical protein, conserved 11-beta-hydroxysteroid dehydrogenase 1   288 aa 286 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0 0.5
Entamoeba histolytica estradiol 17-beta-dehydrogenase, putative 0.0014 0 0.5
Leishmania major cytochrome p450-like protein 0.0015 0.0001 1
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0014 0 0.5
Entamoeba histolytica 3-ketodihydrosphingosine reductase protein, putative 0.0014 0 0.5
Mycobacterium leprae Probable oxidoreductase 0.0014 0 0.5
Toxoplasma gondii oxidoreductase, putative 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Entamoeba histolytica estradiol 17-beta-dehydrogenase, putative 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Entamoeba histolytica hypothetical protein 0.0014 0 0.5
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Toxoplasma gondii oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0 0.5
Entamoeba histolytica short chain dehydrogenase family protein 0.0014 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0001 1
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Toxoplasma gondii oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Trichomonas vaginalis short-chain dehydrogenases/reductase, putative 0.0014 0 0.5
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Giardia lamblia Short-chain dehydrogenase, putative 0.0014 0 0.5
Onchocerca volvulus Dehydrogenase\/reductase SDR family member 13 homolog 0.0014 0 0.5
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0014 0 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.1549 0.1233 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0001 1
Onchocerca volvulus 0.0014 0 0.5
Entamoeba histolytica short chain dehydrogenase family protein 0.0014 0 0.5
Entamoeba histolytica estradiol 17-beta-dehydrogenase, putative 0.0014 0 0.5
Entamoeba histolytica oxidoreductase, short chain dehydrogenase/reductase family 0.0014 0 0.5
Onchocerca volvulus Dehydrogenase\/reductase SDR family member 1 homolog 0.0014 0 0.5
Echinococcus granulosus fatty acid binding protein FABP2 0.1549 0.1233 1
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0014 0 0.5
Onchocerca volvulus Sepiapterin reductase homolog 0.0014 0 0.5
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 1.2469 1 1
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0014 0 0.5
Plasmodium falciparum steroid dehydrogenase, putative 0.0014 0 0.5
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Schistosoma mansoni fatty acid binding protein 0.1549 0.1233 1
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Echinococcus granulosus fatty acid binding protein FABP2 0.1549 0.1233 1
Toxoplasma gondii oxidoreductase, putative 0.0014 0 0.5
Giardia lamblia Reductase, putative 0.0014 0 0.5
Mycobacterium leprae Probable short-chain type dehydrogenase/reductase 0.0014 0 0.5
Toxoplasma gondii oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0 0.5
Toxoplasma gondii 3-ketoacyl-CoA reductase, putative 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0001 0.0001
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0014 0 0.5
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 0.0001 0.0001
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0001 1
Mycobacterium leprae Probable short-chain type dehydrogenase/reductase 0.0014 0 0.5
Plasmodium falciparum oxidoreductase, short-chain dehydrogenase family, putative 0.0014 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0014 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0014 0 0.5
Giardia lamblia Oxidoreductase, short chain dehydrogenase/reductase family 0.0014 0 0.5
Trichomonas vaginalis hydroxyacyl dehydrogenase, putative 0.0014 0 0.5
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.1549 0.1233 1
Toxoplasma gondii carbonyl reductase 1, putative 0.0014 0 0.5
Giardia lamblia Hypothetical protein 0.0014 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.1014 0.0803 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.0001 0.0001
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0001 0.0001
Onchocerca volvulus Dehydrogenase\/reductase SDR family member 13 homolog 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Schistosoma mansoni fatty acid binding protein 0.1549 0.1233 1
Mycobacterium leprae PROBABLE SHORT CHAIN ALCOHOL DEHYDROGENASE/REDUCTASE 0.0014 0 0.5
Toxoplasma gondii oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Plasmodium vivax steroid dehydrogenase, putative 0.0014 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0001 0.0009
Trichomonas vaginalis steroid dehydrogenase, putative 0.0014 0 0.5
Trichomonas vaginalis estradiol 17 beta-dehydrogenase, putative 0.0014 0 0.5
Mycobacterium leprae ROBABLE SHORT-CHAIN TYPE DEHYDROGENASE/REDUCTASE 0.0014 0 0.5
Trichomonas vaginalis short-chain dehydrogenase, putative 0.0014 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.1014 0.0803 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0001 0.0001
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay ChEMBL. 23478147
IC50 (binding) = 9 nM Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay ChEMBL. 23478147
IC50 (binding) = 100 nM Inhibition of rat 11beta-HSD1 ChEMBL. 23478147
IC50 (ADMET) > 10 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 23478147
Stabilty (ADMET) = 96 % Metabolic stability in mouse liver microsomes ChEMBL. 23478147

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

1 literature reference was collected for this gene.

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