Detailed information for compound 1466735

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.041 | Formula: C28H34ClN3O2
  • H donors: 2 H acceptors: 3 LogP: 6.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc2c(c1)n(C(C(=O)NC1CCCCC1)C1CCCCC1)c(n2)c1ccc(cc1)Cl
  • InChi: 1S/C28H34ClN3O2/c29-22-14-12-21(13-15-22)27-31-24-16-11-19(18-33)17-25(24)32(27)26(20-7-3-1-4-8-20)28(34)30-23-9-5-2-6-10-23/h11-17,20,23,26,33H,1-10,18H2,(H,30,34)
  • InChiKey: GJMAKYAIDVYTMY-UHFFFAOYSA-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 nuclear receptor subfamily 1, group H, member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Presenilin family protein 0.0841 0.0518 0.0471
Entamoeba histolytica hypothetical protein 0.136 0.0962 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0572 0.0286 0.0123
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0572 0.0286 0.0759
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.136 0.0962 0.6931
Toxoplasma gondii hypothetical protein 0.0295 0.0049 1
Echinococcus granulosus presenilin enhancer 2 0.079 0.0474 0.0331
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1107 0.0745 0.0606
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1708 0.1262 0.2886
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1708 0.1262 0.1219
Loa Loa (eye worm) gamma-secretase subunit aph-1 1.1896 1 1
Brugia malayi hypothetical protein 0.041 0.0148 0.01
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0841 0.0518 0.1373
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0824 0.0503 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1107 0.0745 0.07
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2345 0.1808 0.1685
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0841 0.0518 0.3322
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0841 0.0518 0.0779
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0572 0.0286 0.0239
Trypanosoma cruzi Aph-1 protein, putative 0.4635 0.3772 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1708 0.1262 1
Echinococcus multilocularis gamma secretase subunit aph 1 1.1896 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.1996 0.1508 0.1467
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1658 0.1218 0.9555
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0841 0.0518 0.3322
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1107 0.0745 0.0606
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1173 0.0803 0.5879
Echinococcus granulosus gamma secretase subunit aph 1 1.1896 1 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0841 0.0518 0.0376
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0637 0.0342 0.0295
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0758 0.0446 0.1637
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.079 0.0474 0.0427
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2345 0.1808 0.1685
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0572 0.0286 0.1243
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1708 0.1262 1
Loa Loa (eye worm) hypothetical protein 0.0602 0.0312 0.0265
Brugia malayi gamma-secretase subunit pen-2 0.079 0.0474 0.0427
Loa Loa (eye worm) hypothetical protein 0.1107 0.0745 0.07
Trypanosoma brucei Aph-1 protein, putative 0.4635 0.3772 1
Echinococcus multilocularis presenilin enhancer 2 0.079 0.0474 0.0331
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1708 0.1262 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.0841 0.0518 0.2374
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0841 0.0518 0.0779
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0841 0.0518 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0572 0.0286 0.1243
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1173 0.0803 0.5879
Echinococcus granulosus presenilin 0.0841 0.0518 0.0376
Echinococcus multilocularis presenilin 0.0841 0.0518 0.0376
Loa Loa (eye worm) phosphatidylinositol 3 0.0521 0.0243 0.0195
Trypanosoma cruzi Aph-1 protein, putative 0.4635 0.3772 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0572 0.0286 0.1243
Schistosoma mansoni gamma-secretase subunit aph-1 1.1896 1 1
Brugia malayi hypothetical protein 0.041 0.0148 0.01
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.2345 0.1808 0.1685
Loa Loa (eye worm) hypothetical protein 0.041 0.0148 0.01
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0841 0.0518 0.3322
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1708 0.1262 0.2886
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1708 0.1262 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0572 0.0286 0.014

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.19 uM Displacement of radioligand from human FXR by scintillation proximity assay ChEMBL. 21134747

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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