Detailed information for compound 1520662

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.485 | Formula: C29H43BN4O7
  • H donors: 6 H acceptors: 6 LogP: 3.05 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](B(O)O)NC(=O)CCC[C@@H](C(=O)NCc1ccc2c(c1)cccc2)NC(=O)CNC(=O)OC(C)(C)C)C
  • InChi: 1S/C29H43BN4O7/c1-19(2)15-24(30(39)40)34-25(35)12-8-11-23(33-26(36)18-32-28(38)41-29(3,4)5)27(37)31-17-20-13-14-21-9-6-7-10-22(21)16-20/h6-7,9-10,13-14,16,19,23-24,39-40H,8,11-12,15,17-18H2,1-5H3,(H,31,37)(H,32,38)(H,33,36)(H,34,35)/t23-,24-/m0/s1
  • InChiKey: SSXPMEGFFVUGLY-ZEQRLZLVSA-N  

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
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0197 1 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0013 0.0013 0.0013
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0013 0.0013 1
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Trypanosoma brucei oxidoreductase-like protein 0.0013 0.0013 1
Leishmania major pteridine reductase 1 0.0013 0.0013 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0013 0.0013 1
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0013 0.0013 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0013 0.0013 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0013 0.0013 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0013 0.0013 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0197 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0197 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0013 0.0013 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0013 0.0013 1
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0013 0.0013 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Leishmania major oxidoreductase-like protein 0.0013 0.0013 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0013 0.0013 0.0013
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0197 1 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0013 0.0013 0.0013
Trichomonas vaginalis hypothetical protein 0.0197 1 0.5
Trypanosoma brucei pteridine reductase 1 0.0013 0.0013 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0197 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0197 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Schistosoma mansoni dihydropteridine reductase 0.0013 0.0013 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0013 0.0013 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0013 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0013 0.0013 1
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Onchocerca volvulus 0.0013 0.0013 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Mycobacterium ulcerans oxidoreductase 0.0013 0.0013 0.0013
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0197 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0013 0.0013 0.0013
Onchocerca volvulus 0.0013 0.0013 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0013 0.0013 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0013 0.0013 1
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0013 0.0013 0.0013
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0013 0.0013 0.0013
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0013 0.0013 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0013 0.0013 0.0013
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0013 0.0013 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0013 0.0013
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0013 0.0013
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0013 0.0013 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0013 0.0013 0.0013
Loa Loa (eye worm) oxidoreductase 0.0013 0.0013 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Growth inhibition of human HeLa cells after 72 hrs by MTT assay ChEMBL. 19428245

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19428245

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

No literature references available for this target.

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