Detailed information for compound 1884465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.527 | Formula: C29H25N3O4
  • H donors: 0 H acceptors: 4 LogP: 5.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@](C(=O)N1[C@@H](c1ccccc1)C)(Cc1ccccc1)c1nnc(o1)C1(CC1)c1ccccc1
  • InChi: 1S/C29H25N3O4/c1-20(22-13-7-3-8-14-22)32-26(33)29(36-27(32)34,19-21-11-5-2-6-12-21)25-31-30-24(35-25)28(17-18-28)23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3/t20-,29-/m1/s1
  • InChiKey: IYSJAKSFBLSTEX-ACSYHNTCSA-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 estrogen receptor 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens androgen receptor Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum 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
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans cytochrome P450 56 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) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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 similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
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_126582 All targets in OG5_126582
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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 brucei 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
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
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 Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania major 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_126582 All targets in OG5_126582
Loa Loa (eye worm) hypothetical 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
Trypanosoma brucei gambiense cytochrome P450, putative 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
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 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
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 Nuclear hormone receptor-like 1 0.0025 0.1004 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0047 0.9377 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0467 0.0498
Brugia malayi Cytochrome P450 family protein 0.0023 0.0467 0.0498
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.8454 0.9016
Loa Loa (eye worm) steroid hormone receptor 0.0047 0.9377 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0025 0.1004 0.1071
Echinococcus granulosus FTZ F1 alpha 0.0047 0.9377 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0047 0.9377 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.9377 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1004 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0047 0.9377 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0047 0.9377 0.9377
Brugia malayi nuclear receptor RXR 0.0025 0.1004 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0047 0.9377 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1004 0.1071
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0047 0.9377 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0047 0.9377 0.9377
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.9377 1
Schistosoma mansoni nuclear hormone receptor 0.0047 0.9377 0.9377
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.9377 1
Echinococcus granulosus ecdysone induced protein 78C 0.0047 0.9377 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.9377 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0047 0.9377 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.9377 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.8454 0.9016
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0467 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0047 0.9377 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0047 0.9377 1
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0.1004 0.1071
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Brugia malayi steroid hormone receptor 0.0047 0.9377 1
Schistosoma mansoni coup transcription factor 0.0047 0.9377 0.9377
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0047 0.9377 0.9377
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0047 0.9377 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0047 0.9377 0.9377
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0047 0.9377 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0047 0.9377 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.9377 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0467 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0047 0.9377 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0047 0.9377 1
Brugia malayi nuclear receptor NHR-88 0.0047 0.9377 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0025 0.1004 0.1004
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0467 0.0498
Onchocerca volvulus Bile acid receptor homolog 0.0047 0.9377 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.8454 0.9016
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0047 0.9377 1
Leishmania major cytochrome p450-like protein 0.0023 0.0467 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0047 0.9377 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0047 0.9377 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 1 1
Brugia malayi nuclear hormone receptor 0.0047 0.9377 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0467 0.0498
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.7347 0.5
Schistosoma mansoni thyroid hormone receptor 0.0047 0.9377 0.9377
Brugia malayi hypothetical protein 0.0025 0.1004 0.1071
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0047 0.9377 0.9377
Schistosoma mansoni thyroid hormone receptor 0.0047 0.9377 0.9377
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0047 0.9377 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.6232 0.6646
Brugia malayi Cytochrome P450 family protein 0.0023 0.0467 0.0498
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.9377 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0047 0.9377 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0047 0.9377 1
Schistosoma mansoni retinoic acid receptor RXR 0.0047 0.9377 0.9377
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0047 0.9377 1
Schistosoma mansoni RAR-like nuclear receptor 0.0047 0.9377 0.9377
Echinococcus multilocularis thyroid hormone receptor alpha 0.0047 0.9377 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.9377 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.9377 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0047 0.9377 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0047 0.9377 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.8454 0.9016
Echinococcus multilocularis FTZ F1 alpha 0.0047 0.9377 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.9377 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0047 0.9377 1
Brugia malayi hypothetical protein 0.0025 0.1004 0.1071
Loa Loa (eye worm) hypothetical protein 0.0025 0.1004 0.1071
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0025 0.1004 0.1071
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0025 0.1004 0.1004
Loa Loa (eye worm) hypothetical protein 0.0025 0.1004 0.1071
Loa Loa (eye worm) hypothetical protein 0.0047 0.9377 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0047 0.9377 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0047 0.9377 1
Brugia malayi ecdysteroid receptor 0.0047 0.9377 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.7347 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0047 0.9377 0.9377
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0047 0.9377 0.9377
Loa Loa (eye worm) hypothetical protein 0.0025 0.1004 0.1071
Onchocerca volvulus 0.0047 0.9377 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0467 0.5
Brugia malayi Cytochrome P450 family protein 0.0036 0.5174 0.5518
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0047 0.9377 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0025 0.1004 0.1071
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0467 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0047 0.9377 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0047 0.9377 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0047 0.9377 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.5174 0.5518

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.082 uM Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of androgen receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of estrogen receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of glucocorticoid receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of progesterone receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 6 uM Inhibition of human ERG (unknown origin) ChEMBL. 24630411
IC50 (ADMET) > 19 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 24630411
IC50 (ADMET) > 19 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 24630411
IC50 (ADMET) > 19 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 24630411
Stabilty (ADMET) = 57 % Metabolic stability in human liver microsomes assessed as compound remaining at 1 uM after 0.5 hrs ChEMBL. 24630411

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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