Detailed information for compound 374367

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.625 | Formula: C26H43NO3
  • H donors: 3 H acceptors: 3 LogP: 2.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CC[C@]2(C(=CCC3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CNCCCC(=O)O)C)C)C1)C
  • InChi: 1S/C26H43NO3/c1-17(16-27-14-4-5-24(29)30)21-8-9-22-20-7-6-18-15-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h6,17,19-23,27-28H,4-5,7-16H2,1-3H3,(H,29,30)/t17-,19+,20?,21-,22+,23+,25+,26-/m1/s1
  • InChiKey: JVCKCYKRSUUGRH-WKYKGEOCSA-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
Arabidopsis thaliana cycloartenol-c-24-methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans SAM:delta 24-methyltransferase involved in ergosterol biosynthesis Get druggable targets OG5_129172 All targets in OG5_129172
Trypanosoma cruzi sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Trypanosoma brucei sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Trypanosoma brucei Sterol methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania braziliensis sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania infantum sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania major sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Trypanosoma cruzi sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Trypanosoma cruzi sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania infantum sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Candida albicans SAM:delta 24-methyltransferase involved in ergosterol biosynthesis Get druggable targets OG5_129172 All targets in OG5_129172
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase Get druggable targets OG5_129172 All targets in OG5_129172
Trypanosoma brucei sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania mexicana sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania donovani sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania mexicana sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Leishmania major sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129172 All targets in OG5_129172
Trypanosoma brucei gambiense sterol 24-c-methyltransferase, putative Get druggable targets OG5_129172 All targets in OG5_129172

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei sterol 24-c-methyltransferase, putative cycloartenol-c-24-methyltransferase 336 aa 311 aa 46.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0232 1 0.5
Trypanosoma brucei Sterol methyltransferase, putative 0.0232 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0 0.5
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0232 1 1
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0232 1 1
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0232 1 0.5
Leishmania major sterol 24-c-methyltransferase, putative 0.0232 1 0.5
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0113 0 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0232 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 17004723
ED50 (functional) = 14.41 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense trypomastigotes ChEMBL. 17004723
ED50 (functional) = 14.41 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense trypomastigotes ChEMBL. 17004723
ED50 (functional) = 47.29 uM Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes in CD1 mouse macrophage ChEMBL. 17004723
ED50 (functional) = 47.29 uM Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes in CD1 mouse macrophage ChEMBL. 17004723
ED50 (functional) = 56.5 uM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17004723
ED50 (functional) = 56.5 uM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17004723
ED50 (functional) > 72 uM Antileishmanial activity against Leishmania donovani amastigotes in CD1 mouse macrophage ChEMBL. 17004723
ED50 (functional) > 72 uM Antileishmanial activity against Leishmania donovani amastigotes in CD1 mouse macrophage ChEMBL. 17004723
IC50 (binding) Inhibition of Trypanosoma brucei brucei recombinant 24-SMT ChEMBL. 17004723
IC50 (binding) 0 Inhibition of Trypanosoma brucei brucei recombinant 24-SMT ChEMBL. 17004723
IC50 (binding) = 4 uM Inhibition of Leishmania major recombinant 24-SMT ChEMBL. 17004723
IC50 (binding) = 4 uM Inhibition of Leishmania major recombinant 24-SMT ChEMBL. 17004723
TD50 (functional) = 451 uM Cytotoxicity against KB cell line ChEMBL. 17004723
TD50 (functional) = 451 uM Cytotoxicity against KB cell line ChEMBL. 17004723

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.