Detailed information for compound 2131618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.299 | Formula: C27H38N4O2
  • H donors: 2 H acceptors: 4 LogP: 4.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 0
  • SMILES: CC(C[C@@H]1C[C@@H](C1)c1nnc(n1C1CC1)[C@H]1C[C@@H](C[C@@H]1C(=O)Nc1ccc(cc1C)C)O)C
  • InChi: InChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18-,19+,21-,22-,23-/m0/s1
  • InChiKey: SEBPCLRPUYJGQT-HUMDQVGNSA-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 RAR-related orphan receptor gamma References
Homo sapiens RAR-related orphan receptor C References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major 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
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
Trypanosoma brucei cytochrome P450, putative 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
Leishmania mexicana 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
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
Loa Loa (eye worm) CYP4Cod1 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
Trypanosoma cruzi 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
Leishmania donovani 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 1 1
Leishmania major cytochrome p450-like protein 0.0015 0.259 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Brugia malayi hypothetical protein 0.0013 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0013 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 1 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.259 0.259
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 1 1
Echinococcus granulosus FTZ F1 alpha 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.1071 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.259 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.1071 0.1071
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 1 1
Brugia malayi nuclear receptor NHR-88 0.0024 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0013 0.1071 0.1071
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 1 1
Brugia malayi hypothetical protein 0.0013 0.1071 0.1071
Onchocerca volvulus 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.259 0.259
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.1071 0.1071
Brugia malayi Steroid receptor seven-up type 2 0.0024 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 1 1
Schistosoma mansoni nuclear hormone receptor 0.0024 1 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.259 0.259
Schistosoma mansoni retinoic acid receptor RXR 0.0024 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 1 1
Schistosoma mansoni coup transcription factor 0.0024 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Brugia malayi nuclear receptor RXR 0.0013 0.1071 0.1071
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0013 0.1071 0.1071
Brugia malayi Cytochrome P450 family protein 0.0015 0.259 0.259
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.259 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0013 0.1071 0.1071
Brugia malayi steroid hormone receptor 0.0024 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0024 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0024 1 1
Schistosoma mansoni thyroid hormone receptor 0.0024 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.259 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0013 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.1071 0.1071
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Trypanosoma brucei cytochrome P450, putative 0.0015 0.259 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 1 1
Schistosoma mansoni thyroid hormone receptor 0.0024 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.1071 0.1071
Echinococcus granulosus ecdysone induced protein 78C 0.0024 1 1
Brugia malayi nuclear hormone receptor 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.259 0.259
Loa Loa (eye worm) hypothetical protein 0.0013 0.1071 0.1071
Onchocerca volvulus Bile acid receptor homolog 0.0024 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.038 uM Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay ChEMBL. 26819660
EC50 (binding) = 0.098 uM Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay ChEMBL. 26819660
IC50 (ADMET) = 3 uM Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measured after 20 mins by HPLC analysis ChEMBL. 26819660

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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