Detailed information for compound 1758964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 594.119 | Formula: C28H36ClN3O7S
  • H donors: 2 H acceptors: 5 LogP: 2.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@@H](C)[C@@H](Oc2c(C1=O)cc(cc2)NC(=O)C1CCOCC1)CN(S(=O)(=O)c1ccc(cc1)Cl)C)C
  • InChi: 1S/C28H36ClN3O7S/c1-18-15-32(19(2)17-33)28(35)24-14-22(30-27(34)20-10-12-38-13-11-20)6-9-25(24)39-26(18)16-31(3)40(36,37)23-7-4-21(29)5-8-23/h4-9,14,18-20,26,33H,10-13,15-17H2,1-3H3,(H,30,34)/t18-,19-,26+/m1/s1
  • InChiKey: ORFKMZMTZBFHKM-UDCNLSRBSA-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
Schistosoma mansoni aspartate carbamoyltransferase 0.0122 0.0493 0.0493
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0193 0.1007 0.1676
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0193 0.1007 0.1676
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0541 0.356 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0541 0.356 0.356
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1028 0.7125 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0193 0.1007 0.1668
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0193 0.1007 0.1676
Entamoeba histolytica protein kinase, putative 0.0082 0.0195 0.142
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0122 0.0493 0.0817
Schistosoma mansoni acetyl-CoA carboxylase 0.1421 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.1421 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.1421 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0541 0.356 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0541 0.356 1
Trichomonas vaginalis AGC family protein kinase 0.0082 0.0195 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0541 0.356 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0541 0.356 1
Trichomonas vaginalis AGC family protein kinase 0.0082 0.0195 0.5
Entamoeba histolytica protein kinase, putative 0.0079 0.0178 0.13
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1421 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.1371 0.9636 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0193 0.1007 0.0541
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0193 0.1007 0.1676
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0541 0.356 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0541 0.356 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0193 0.1007 0.0844
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0541 0.356 0.356
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0541 0.356 0.5896
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0541 0.356 0.5896
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0242 0.1372 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0541 0.356 0.3432
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0122 0.0493 0.0493
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0122 0.0493 0.0304
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1028 0.7125 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0193 0.1007 0.1007
Trichomonas vaginalis AGC family protein kinase 0.0082 0.0195 0.5
Entamoeba histolytica protein kinase, putative 0.0082 0.0195 0.142
Schistosoma mansoni pyruvate carboxylase 0.0541 0.356 0.356
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0193 0.1007 0.0541
Trypanosoma brucei unspecified product 0.0356 0.2202 0.2048
Trypanosoma cruzi acetyl-CoA carboxylase 0.088 0.6038 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0082 0.0195 0.0017
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0193 0.1007 0.0829
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0193 0.1007 0.1007
Trichomonas vaginalis AGC family protein kinase 0.0082 0.0195 0.5
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0122 0.0493 0.0493
Trichomonas vaginalis AGC family protein kinase 0.0082 0.0195 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0193 0.1007 0.1676
Chlamydia trachomatis biotin carboxylase 0.0491 0.3196 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0541 0.356 0.356
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1421 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0541 0.356 1
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0122 0.0493 0.0817
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1371 0.9636 1
Toxoplasma gondii pyruvate carboxylase 0.0541 0.356 0.3443
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0541 0.356 0.3432
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0193 0.1007 0.1676
Brugia malayi Protein kinase domain containing protein 0.0082 0.0195 0.0017
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0242 0.1372 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0193 0.1007 0.1668
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0541 0.356 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0541 0.356 0.356
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0193 0.1007 0.1668
Toxoplasma gondii carbamoylphosphate synthetase 0.0122 0.0493 0.032
Trichomonas vaginalis AGC family protein kinase 0.0082 0.0195 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0193 0.1007 0.1007
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0193 0.1007 0.1676
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1421 1 1
Trichomonas vaginalis AGC family protein kinase 0.0082 0.0195 0.5
Leishmania major carboxylase, putative 0.0541 0.356 0.3226

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 34.25 uM PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) = 34.76 uM PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 25 uM Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs ChEMBL. 25900219

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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