Detailed information for compound 1822474

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.363 | Formula: C28H28BN5O6
  • H donors: 3 H acceptors: 5 LogP: 2.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1cc(n(n1)C)C(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1coc2c1cccc2)C(=O)Nc1ccc2c(c1)B(O)OC2
  • InChi: 1S/C28H28BN5O6/c1-3-17-11-23(33(2)32-17)26(35)31-19-12-24(27(36)30-18-9-8-16-14-40-29(38)22(16)10-18)34(13-19)28(37)21-15-39-25-7-5-4-6-20(21)25/h4-11,15,19,24,38H,3,12-14H2,1-2H3,(H,30,36)(H,31,35)/t19-,24+/m1/s1
  • InChiKey: OJQPVBOQJXMXOT-DVECYGJZSA-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 ulcerans enoyl-(acyl carrier protein) 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
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
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
Plasmodium vivax enoyl-acyl carrier protein reductase 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
Chlamydia trachomatis enoyl-acyl-carrier protein 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
Wolbachia endosymbiont of Brugia malayi enoyl-ACP 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
Trichomonas vaginalis hypothetical protein 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

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 ulcerans lipase LipD 0.0036 0.1256 0.1002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1826 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1826 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.1256 0.1002
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0015 0.0315 0.0629
Toxoplasma gondii ABC1 family protein 0.0036 0.1256 0.1002
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1256 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0315 0.0629
Brugia malayi beta-lactamase 0.0036 0.1256 0.2505
Trichomonas vaginalis hypothetical protein 0.0223 0.9701 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1826 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.9701 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.1256 0.2505
Loa Loa (eye worm) hypothetical protein 0.0036 0.1256 0.2505
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.5014 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1826 0.3642
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.9701 1
Leishmania major hypothetical protein, conserved 0.0036 0.1256 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.1256 0.0971
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.1256 0.1002
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0015 0.0315 0.1726
Loa Loa (eye worm) hypothetical protein 0.0015 0.0315 0.0629
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.9701 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.9701 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0015 0.0315 0.1726
Loa Loa (eye worm) oxidoreductase 0.0015 0.0315 0.0629
Brugia malayi beta-lactamase family protein 0.0036 0.1256 0.2505
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.1256 0.0971
Mycobacterium leprae conserved hypothetical protein 0.0036 0.1256 0.1002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1826 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1826 1
Onchocerca volvulus 0.0036 0.1256 1
Onchocerca volvulus 0.0036 0.1256 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1256 0.2505
Loa Loa (eye worm) hypothetical protein 0.0036 0.1256 0.2505
Mycobacterium leprae Probable lipase LipE 0.0036 0.1256 0.1002
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.1256 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.1256 0.6878
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.1256 0.2505
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.1256 0.0971
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.1256 0.0971
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.9701 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1826 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.1256 0.1002
Brugia malayi MH2 domain containing protein 0.0119 0.5014 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.1256 0.0971
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.1256 0.2505
Schistosoma mansoni dihydropteridine reductase 0.0015 0.0315 0.1726
Loa Loa (eye worm) retinol dehydrogenase 12 0.0015 0.0315 0.0629
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1256 0.6878
Loa Loa (eye worm) hypothetical protein 0.0036 0.1256 0.2505
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.9701 0.9692
Mycobacterium ulcerans beta-lactamase 0.0036 0.1256 0.1002
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.5014 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.9701 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1256 0.2505
Mycobacterium ulcerans hypothetical protein 0.0036 0.1256 0.1002
Mycobacterium tuberculosis Conserved protein 0.0036 0.1256 0.0971
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0015 0.0315 0.1726
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0015 0.0315 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.1256 0.0971
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0315 0.0629
Loa Loa (eye worm) hypothetical protein 0.0036 0.1256 0.2505
Mycobacterium tuberculosis Conserved protein 0.0036 0.1256 0.0971
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1826 0.3642
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1256 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0.9701 1
Onchocerca volvulus 0.0036 0.1256 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1256 0.6878
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.1256 0.0971
Brugia malayi beta-lactamase family protein 0.0036 0.1256 0.2505
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1826 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.1256 0.0971
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.1256 0.6878

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.026 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) = 4 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.

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