Detailed information for compound 1113477

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.541 | Formula: C28H30FNO3
  • H donors: 1 H acceptors: 2 LogP: 5.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC[C@@]1(CCN(C(=O)O1)[C@H](c1ccc(cc1)c1ccc(cc1)F)CC)c1ccccc1
  • InChi: 1S/C28H30FNO3/c1-2-26(23-11-9-21(10-12-23)22-13-15-25(29)16-14-22)30-19-18-28(17-6-20-31,33-27(30)32)24-7-4-3-5-8-24/h3-5,7-16,26,31H,2,6,17-20H2,1H3/t26-,28+/m0/s1
  • InChiKey: ZASJMILIAPSNCZ-XTEPFMGCSA-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
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 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
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
Leishmania braziliensis 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
Trypanosoma brucei gambiense 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) CYP4Cod1 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 donovani cytochrome p450-like protein 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
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Leishmania mexicana 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
Mycobacterium ulcerans short chain dehydrogenase 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) hypothetical 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
Loa Loa (eye worm) cytochrome P450 family 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 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
Trypanosoma cruzi 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 250 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0475 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.0475 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0038 0.0475 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0264 0.473
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0038 0.0475 0.1658
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0475 0.1859
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0475 0.1859
Loa Loa (eye worm) hypothetical protein 0.0038 0.0475 0.1911
Echinococcus multilocularis muscleblind protein 1 0.0152 0.2485 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0264 0.1064
Leishmania major hypothetical protein, conserved 0.0026 0.0264 0.473
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0264 0.473
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0475 1
Brugia malayi hypothetical protein 0.0017 0.0105 0.0121
Echinococcus granulosus ubiquitin specific protease 41 0.0038 0.0475 0.1859
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0075 0.0303
Echinococcus granulosus muscleblind protein 0.0152 0.2485 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0075 0.0303
Brugia malayi Muscleblind-like protein 0.0152 0.2485 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0038 0.0475 0.1859
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0264 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.2485 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0475 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.2485 1
Mycobacterium ulcerans UDP-galactopyranose mutase Glf 0.0578 1 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0475 0.1859
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0038 0.0475 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0264 0.5
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) 0.0578 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0264 0.5
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0475 1
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.577 0.5738
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0264 0.473
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0475 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0475 0.5
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0038 0.0475 1
Echinococcus multilocularis muscleblind protein 0.0152 0.2485 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0475 0.1859
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0264 0.5
Brugia malayi hypothetical protein 0.0026 0.0264 0.0784
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0075 0.0303
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0038 0.0475 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 nM Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay ChEMBL. 21786805
IC50 (binding) = 0.9 nM Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC ChEMBL. 21786805
IC50 (binding) = 18.7 nM Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma ChEMBL. 21786805
IC50 (ADMET) = 1.5 uM Inhibition of human CYP3A4 assessed as rate of [14C]-formaldehyde/formic acid production by liquid scintillation counting ChEMBL. 21786805

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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