Detailed information for compound 1920738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.476 | Formula: C24H26N2O
  • H donors: 0 H acceptors: 1 LogP: 5.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(c2ccccc2)n(c2c1[C@H]1CC[C@@]2(C1(C)C)C)Cc1ccccc1
  • InChi: 1S/C24H26N2O/c1-23(2)19-14-15-24(23,3)21-20(19)22(27)26(18-12-8-5-9-13-18)25(21)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/t19-,24+/m1/s1
  • InChiKey: CHVFRXVZTYHSFP-DVECYGJZSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Trypanosoma cruzi cytochrome P450, putative 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
Trypanosoma congolense cytochrome P450, putative 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
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) CYP4Cod1 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
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Leishmania braziliensis 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
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
Brugia malayi 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
Leishmania infantum 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
Trypanosoma brucei 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
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
Leishmania mexicana cytochrome p450-like protein 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
Brugia malayi Dehydrogenases, short chain protein 30 11-beta-hydroxysteroid dehydrogenase 1   288 aa 272 aa 30.5 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
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 264 aa 25.8 %
Schistosoma japonicum ko:K00072 sepiapterin reductase [EC1.1.1.153], putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 239 aa 22.2 %
Schistosoma mansoni oxidoreductase short chain dehydrogenase/reductase family 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 24.2 %
Trypanosoma congolense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 257 aa 27.2 %
Plasmodium knowlesi putative oxidoreductase, short-chain dehydrogenase family, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 250 aa 24.0 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 235 aa 24.7 %
Trypanosoma congolense short chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 238 aa 26.9 %
Schistosoma mansoni steroid dehydrogenase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 27.4 %
Echinococcus multilocularis epidermal retinal dehydrogenase 2 11-beta-hydroxysteroid dehydrogenase 1   288 aa 302 aa 24.5 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Loa Loa (eye worm) oxidoreductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 235 aa 26.0 %
Echinococcus multilocularis 3 ketodihydrosphingosine reductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 25.4 %
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 %
Dictyostelium discoideum glucose/ribitol dehydrogenase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 256 aa 22.7 %
Trypanosoma cruzi short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 29.5 %
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 %
Leishmania mexicana hypothetical protein, conserved 11-beta-hydroxysteroid dehydrogenase 1   288 aa 286 aa 23.1 %
Loa Loa (eye worm) dehydrogenase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 23.2 %
Trypanosoma brucei gambiense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 22.8 %
Echinococcus granulosus epidermal retinal dehydrogenase 2 11-beta-hydroxysteroid dehydrogenase 1   288 aa 268 aa 22.8 %
Echinococcus granulosus 3 ketodihydrosphingosine reductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 25.0 %
Mycobacterium tuberculosis Possible multi-functional enzyme with acyl-CoA-reductase activity AcrA1 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 28.4 %
Dictyostelium discoideum short-chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 253 aa 25.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0435 0.505 0.505
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.0852 1 1
Schistosoma mansoni vesicular acetylcholine transporter 0.0511 0.5954 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0511 0.5954 0.5954
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0051 0.0051
Echinococcus multilocularis vesicular acetylcholine transporter 0.0511 0.5954 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0852 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0852 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0676 0.7912 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0852 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0511 0.5954 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0051 0.0051
Brugia malayi vesicular acetylcholine transporter unc-17 0.0511 0.5954 0.5933
Echinococcus granulosus vesicular acetylcholine transporter 0.0511 0.5954 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0676 0.7912 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 645 microL/min/mg Clearance in human liver microsomes at 1 uM ChEMBL. 24815509
IC50 (binding) = 10 nM Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA ChEMBL. 24815509
IC50 (binding) = 16 nM Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA ChEMBL. 24815509
IC50 (ADMET) = 7.7 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 24815509

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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