Detailed information for compound 1721947

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.632 | Formula: C33H33N3O5
  • H donors: 3 H acceptors: 4 LogP: 5.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)/C=C/c1ccc(cc1)NC(=O)C1(CCC1)NC(=O)c1ccc2c(c1)n(C)c(c2C1CCCC1)c1ccoc1
  • InChi: 1S/C33H33N3O5/c1-36-27-19-23(10-13-26(27)29(22-5-2-3-6-22)30(36)24-15-18-41-20-24)31(39)35-33(16-4-17-33)32(40)34-25-11-7-21(8-12-25)9-14-28(37)38/h7-15,18-20,22H,2-6,16-17H2,1H3,(H,34,40)(H,35,39)(H,37,38)/b14-9+
  • InChiKey: WQNYJRIRCUZJJO-NTEUORMPSA-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 cytochrome P450, family 2, subfamily C, polypeptide 19 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
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
Trypanosoma cruzi cytochrome P450, putative 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 major 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
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 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
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
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_126582 All targets in OG5_126582
Trypanosoma brucei cytochrome P450, putative 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
Leishmania donovani 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
Trypanosoma congolense 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like 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
Leishmania braziliensis 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
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
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
Brugia malayi tailless protein 0.0051 0.2524 0.2524
Brugia malayi steroid hormone receptor 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Echinococcus granulosus ecdysone induced protein 78C 0.0108 1 1
Brugia malayi hypothetical protein 0.0051 0.2524 0.2524
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0108 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0108 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Brugia malayi ecdysone receptor 0.0051 0.2524 0.2524
Brugia malayi conserved hypotetical protein 0.0051 0.2524 0.2524
Schistosoma mansoni retinoic acid receptor RXR 0.0108 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0051 0.2524 0.2524
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0108 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0051 0.2524 0.2524
Loa Loa (eye worm) DR-78 0.0051 0.2524 0.2524
Schistosoma mansoni nuclear hormone receptor 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0108 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0108 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0108 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0108 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0108 1 1
Schistosoma mansoni coup transcription factor 0.0108 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Loa Loa (eye worm) hypothetical protein 0.0057 0.3325 0.3325
Brugia malayi nuclear receptor RXR 0.0057 0.3325 0.3325
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0108 1 1
Brugia malayi nuclear receptor RXR 0.0051 0.2524 0.2524
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0108 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Brugia malayi Nuclear hormone receptor E75 0.0051 0.2524 0.2524
Brugia malayi Steroid receptor seven-up type 2 0.0108 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0108 1 1
Brugia malayi hypothetical protein 0.0051 0.2524 0.2524
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0108 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0051 0.2524 0.2524
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0057 0.3325 0.3325
Schistosoma mansoni steroid hormone receptor ad4bp 0.0108 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0108 1 1
Brugia malayi nuclear receptor NHR-67 0.0051 0.2524 0.2524
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0108 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Brugia malayi nuclear receptor NHR-88 0.0108 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0057 0.3325 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0108 1 1
Brugia malayi hypothetical protein 0.0057 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Loa Loa (eye worm) hypothetical protein 0.0057 0.3325 0.3325
Onchocerca volvulus 0.0108 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0057 0.3325 0.1071
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0057 0.3325 0.1071
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Loa Loa (eye worm) steroid hormone receptor 0.0108 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0108 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0108 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0057 0.3325 0.3325
Brugia malayi hypothetical protein 0.0057 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Brugia malayi nuclear hormone receptor 0.0108 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0108 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0108 1 1
Schistosoma mansoni thyroid hormone receptor 0.0108 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0108 1 1
Echinococcus granulosus FTZ F1 alpha 0.0108 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Brugia malayi nuclear receptor NHR-88 0.0051 0.2524 0.2524
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0108 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0108 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0108 1 1
Brugia malayi nuclear hormone receptor 0.0051 0.2524 0.2524
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.3325 0.3325
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0108 1 1
Schistosoma mansoni thyroid hormone receptor 0.0108 1 1
Brugia malayi Nuclear hormone receptor E75 0.0051 0.2524 0.2524
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0051 0.2524 0.2524
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0108 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0108 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0108 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0057 0.3325 0.3325
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0108 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0051 0.2524 0.2524
Brugia malayi nuclear hormone receptor family member nhr-6 0.0051 0.2524 0.2524
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0057 0.3325 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Echinococcus multilocularis thyroid hormone receptor alpha 0.0108 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0108 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0108 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0051 0.2524 0.2524
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2524 0.2524
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0108 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0108 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0057 0.3325 0.3325

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 3 uM Inhibition of CYP2C19 ChEMBL. 22849725
IC50 (ADMET) = 9.2 uM Inhibition of CYP3A4 ChEMBL. 22849725
permeability (ADMET) = 7.5 ucm/s Permeability across human Caco2 cells at pH 7.4 ChEMBL. 22849725

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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