Detailed information for compound 1510465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.623 | Formula: C32H33N3O2
  • H donors: 1 H acceptors: 3 LogP: 7.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(C(C)C)c2c(c1)nc(o2)c1ccc(cc1)C(=O)NC[C@@H]1CC[C@H](CC1)c1cccc(c1)C
  • InChi: 1S/C32H33N3O2/c1-20(2)28-16-23(18-33)17-29-30(28)37-32(35-29)26-13-11-25(12-14-26)31(36)34-19-22-7-9-24(10-8-22)27-6-4-5-21(3)15-27/h4-6,11-17,20,22,24H,7-10,19H2,1-3H3,(H,34,36)/t22-,24-
  • InChiKey: JSRBMOUYSZZGTG-HCGLCNNCSA-N  

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 cholesteryl ester transfer protein, plasma 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0039 0.7131 0.8083
Onchocerca volvulus 0.0041 0.7701 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.2713 0.3075
Loa Loa (eye worm) hypothetical protein 0.0017 0.1 0.1133
Onchocerca volvulus 0.0041 0.7701 1
Onchocerca volvulus 0.0041 0.7701 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.5355 0.607
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.2713 0.3075
Brugia malayi Cytochrome P450 family protein 0.004 0.7415 0.8404
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.004 0.7415 1
Onchocerca volvulus 0.0041 0.7701 1
Trypanosoma cruzi cytochrome P450, putative 0.004 0.7415 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.2713 0.3075
Leishmania major cytochrome p450-like protein 0.004 0.7415 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.7701 0.8728
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.7415 0.8404
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.8823 1
Onchocerca volvulus 0.0041 0.7701 1
Brugia malayi LBP/BPI 0.0017 0.1 0.1133
Loa Loa (eye worm) hypothetical protein 0.0023 0.2713 0.3075
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.2713 0.3075
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.8823 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1 0.1133
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.798 1
Onchocerca volvulus 0.0041 0.7701 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.2713 0.3075
Loa Loa (eye worm) CYP4Cod1 0.004 0.7415 0.8404
Brugia malayi hypothetical protein 0.0023 0.2713 0.3075
Brugia malayi hypothetical protein 0.0017 0.1 0.1133
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.2713 0.3075
Onchocerca volvulus 0.0041 0.7701 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.7701 0.8728
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.8823 1
Onchocerca volvulus 0.0023 0.2713 0.2556
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.8823 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 0.7701 0.8728
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.2713 0.3075
Loa Loa (eye worm) hypothetical protein 0.0017 0.1 0.1133
Onchocerca volvulus 0.0041 0.7701 1
Onchocerca volvulus 0.0023 0.2713 0.2556
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.5355 0.607
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 0.7701 0.8728
Loa Loa (eye worm) hypothetical protein 0.0023 0.2713 0.3075
Loa Loa (eye worm) hypothetical protein 0.0026 0.3426 0.3883
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.7701 0.8728
Brugia malayi hypothetical protein 0.0023 0.2713 0.3075
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.798 1
Brugia malayi Cytochrome P450 family protein 0.004 0.7415 0.8404
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.7415 0.8404
Trypanosoma brucei cytochrome P450, putative 0.004 0.7415 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1 0.1133
Loa Loa (eye worm) hypothetical protein 0.0023 0.2713 0.3075
Trypanosoma cruzi cytochrome P450, putative 0.004 0.7415 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 133 nM Inhibition of CETP ChEMBL. 21398121
IC50 (binding) > 30000 nM Displacement of [35S]MK499 from human ERG expressed in HEK cells ChEMBL. 21398121

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.