Detailed information for compound 972224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.701 | Formula: C30H48O2
  • H donors: 1 H acceptors: 2 LogP: 7.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C
  • InChi: 1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
  • InChiKey: JYDNKGUBLIKNAM-CNRMHUMKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Cation transporter family protein 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.00249391 0 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.00249391 0 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0938918 1 0.5
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.00249391 0 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.00249391 0 0.5
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00249391 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.00249391 0 0.5
Brugia malayi Cation transporter family protein 0.00249391 0 0.5
Onchocerca volvulus 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.00249391 0 0.5
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00249391 0 0.5
Echinococcus multilocularis nAChR subunit 0.00249391 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0938918 1 0.5
Schistosoma mansoni nAChR subunit 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.00249391 0 0.5
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.00249391 0 0.5
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.00249391 0 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0691797 0.729621 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.00249391 0 0.5
Onchocerca volvulus 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.00249391 0 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Loa Loa (eye worm) LGC-31 protein 0.00249391 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.00249391 0 0.5
Onchocerca volvulus 0.00249391 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.00249391 0 0.5
Brugia malayi Cation transporter family protein 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Loa Loa (eye worm) ACC-1 protein 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00249391 0 0.5
Onchocerca volvulus Putative nachr subunit 0.00249391 0 0.5
Echinococcus granulosus glycine receptor subunit beta 0.00249391 0 0.5
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.00249391 0 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00249391 0 0.5
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.00249391 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.00249391 0 0.5
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.00249391 0 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0938918 1 0.5
Onchocerca volvulus 0.00249391 0 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0938918 1 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00249391 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.00249391 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0938918 1 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.00249391 0 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0938918 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Echinococcus granulosus nAChR subunit 0.00249391 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0938918 1 0.5
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.00249391 0 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.00249391 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.00249391 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.00249391 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.00249391 0 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.00249391 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.00249391 0 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.00249391 0 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.00249391 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit 0.00249391 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249391 0 0.5
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0938918 1 0.5
Onchocerca volvulus 0.00249391 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.00249391 0 0.5
Echinococcus granulosus glycine receptor subunit beta 0.00249391 0 0.5
Schistosoma mansoni nAChR subunit 0.00249391 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00249391 0 0.5
Onchocerca volvulus 0.00249391 0 0.5
Loa Loa (eye worm) ACC-1 protein 0.00249391 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Escherichia coli CECT 99 up to 40 ug/mL by broth microdilution method ChEMBL. 16038541
Activity (functional) Antifungal activity against Candida albicans UBC1 up to 40 ug/mL by broth microdilution method ChEMBL. 16038541
CC50 (ADMET) > 100 uM Cytotoxicity against mock-infected human MT2 cells assessed as reduction in cell viability incubated for 48 hrs by cell-titer Glo assay ChEMBL. 25927586
ED50 (functional) = 0.19 uM Induction of melanogenesis in mouse B16 2F2 cells assessed as intracellular melanin content after 3 days ChEMBL. 12027734
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 16038541
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human Hep2 cells after 48 hrs by MTT assay ChEMBL. 16038541
IC50 (functional) = 3 uM Antiplasmodial activity against chloroquine- and pyrimethamine-resistant Plasmodium falciparum K1 infected in human red blood cells assessed as [3H]hypoxanthine incorporation after 48 hrs by liquid scintillation counting ChEMBL. 21438586
IC50 (functional) > 10 uM Cytotoxicity against human A2780 cells after 96 hrs by MTT assay ChEMBL. 24467317
IC50 (functional) = 18.9 uM Antiparasitic activity against Trypanosoma brucei rhodesiense STIB 900 bloodstream form after 72 hrs by microplate fluorimetry ChEMBL. 21438586
IC50 (functional) = 29.3 uM Growth inhibition of mouse B16 2F2 cells after 3 days ChEMBL. 12027734

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 21438586
Plasmodium falciparum 21438586
Homo sapiens ChEMBL23 16038541

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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