Detailed information for compound 1822477

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 543.614 | Formula: C30H33N5O5
  • H donors: 3 H acceptors: 5 LogP: 3.15 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2c1cccc2)NC(=O)c1cc(nn1C)CC)Cc1ccccc1
  • InChi: 1S/C30H33N5O5/c1-3-20-14-25(34(2)33-20)28(37)31-21-15-26(29(38)32-22(17-36)13-19-9-5-4-6-10-19)35(16-21)30(39)24-18-40-27-12-8-7-11-23(24)27/h4-12,14,18,21-22,26,36H,3,13,15-17H2,1-2H3,(H,31,37)(H,32,38)/t21-,22+,26+/m1/s1
  • InChiKey: AHGWUCNYIMSOJQ-UFPGJGBJSA-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
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Get druggable targets OG5_130466 All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium yoelii enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Trichomonas vaginalis hypothetical protein Get druggable targets OG5_130466 All targets in OG5_130466
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium vivax enoyl-acyl carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Toxoplasma gondii enoyl-acyl carrier reductase ENR Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium knowlesi enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Neospora caninum enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium falciparum enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466

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
Trichomonas vaginalis hypothetical protein 0.0223 0 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0 0.5
Echinococcus multilocularis lysosomal protective protein 0.0384 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0384 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0384 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0384 1 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0384 1 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0384 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0384 1 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0384 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0384 1 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0384 1 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0 0.5
Echinococcus granulosus lysosomal protective protein 0.0384 1 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0384 1 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0384 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0384 1 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.112 uM Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis ChEMBL. 24450589
MIC90 (functional) = 1 uM Antitubercular activity against wild type Mycobacterium tuberculosis H37Rv ATCC 25618 assessed as growth inhibition after 6 days by resazurin dye-based assay ChEMBL. 24450589

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.