Detailed information for compound 938337

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.387 | Formula: C20H22O2
  • H donors: 0 H acceptors: 1 LogP: 4.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1CC1CCc2c(C1=O)ccc(c2)OC
  • InChi: 1S/C20H22O2/c1-3-14-6-4-5-7-15(14)12-17-9-8-16-13-18(22-2)10-11-19(16)20(17)21/h4-7,10-11,13,17H,3,8-9,12H2,1-2H3
  • InChiKey: KIPPVJIXXVROQE-UHFFFAOYSA-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 cytochrome P450, family 24, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 27, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127298 All targets in OG5_127298
Onchocerca volvulus Get druggable targets OG5_127298 All targets in OG5_127298
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127298 All targets in OG5_127298
Brugia malayi hypothetical protein Get druggable targets OG5_127298 All targets in OG5_127298

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 24, subfamily A, polypeptide 1 514 aa 467 aa 20.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0576 1 1
Loa Loa (eye worm) hypothetical protein 0.0576 1 1
Loa Loa (eye worm) hypothetical protein 0.0486 0.8105 0.8105
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0486 0.8105 0.8105
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0247 0.3053 0.3766
Onchocerca volvulus Putative nachr subunit 0.0247 0.3053 0.3053
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0273 0.3605 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0486 0.8105 0.8105
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0293 0.4041 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0247 0.3053 0.3766
Onchocerca volvulus 0.0486 0.8105 0.8105
Loa Loa (eye worm) hypothetical protein 0.0486 0.8105 0.8105
Loa Loa (eye worm) hypothetical protein 0.0576 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0293 0.4041 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0247 0.3053 0.3766
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0247 0.3053 0.3053
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0247 0.3053 0.3766
Schistosoma mansoni sodium/chloride dependent transporter 0.0486 0.8105 1
Echinococcus granulosus serotonin transporter 0.0486 0.8105 1
Echinococcus multilocularis serotonin transporter 0.0486 0.8105 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0247 0.3053 0.3053
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0486 0.8105 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0247 0.3053 0.3766
Treponema pallidum sodium- and chloride- dependent transporter 0.0486 0.8105 0.5
Loa Loa (eye worm) hypothetical protein 0.0247 0.3053 0.3053
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0247 0.3053 0.3766
Loa Loa (eye worm) solute carrier family 6 member 4 0.0486 0.8105 0.8105
Loa Loa (eye worm) serotonin transporter b 0.0486 0.8105 0.8105
Loa Loa (eye worm) hypothetical protein 0.0486 0.8105 0.8105

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.92 uM Inhibition of CYP24A1 expressed in CHO cells ChEMBL. 20655626
IC50 (binding) = 8.23 uM Inhibition of CYP27A1 expressed in CHO cells ChEMBL. 20655626

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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