Detailed information for compound 431193

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1539.97 | Formula: C90H126N2O19
  • H donors: 3 H acceptors: 10 LogP: 13.31 Rotable bonds: 42
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@H](CCCC1(C)CCc2c(O1)c(C)c(c(c2C)C)OC(=O)CCC(=O)O[C@H]([C@H](c1ccccc1)NCc1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OCc3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)CCC(=O)O)OC(=O)C)CCC[C@H](CCCC(C)C)C.CCN(CC)CC
  • InChi: 1S/C84H111NO19.C6H15N/c1-50(2)27-24-28-51(3)29-25-30-52(4)31-26-43-81(13)44-42-62-53(5)54(6)72(56(8)73(62)104-81)101-68(91)40-41-69(92)102-75(71(61-36-22-17-23-37-61)85-47-59-32-18-15-19-33-59)79(94)99-63-46-84(95)78(96-48-60-34-20-16-21-35-60)76-82(14,77(93)74(98-57(9)86)70(55(63)7)80(84,11)12)64(100-67(90)39-38-66(88)89)45-65-83(76,49-97-65)103-58(10)87;1-4-7(5-2)6-3/h15-23,32-37,50-52,63-65,71,74-76,78,85,95H,24-31,38-49H2,1-14H3,(H,88,89);4-6H2,1-3H3/t51-,52-,63-,64-,65+,71-,74+,75+,76-,78-,81?,82+,83-,84+;/m0./s1
  • InChiKey: OULYYXAYZUFRNS-IEFICFISSA-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
Toxoplasma gondii pyruvate carboxylase 0.2288 0.373 0.3584
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0814 0.1245 0.2905
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0814 0.1245 0.1245
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0814 0.1245 0.3233
Trypanosoma brucei acetyl-CoA carboxylase 0.6006 1 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1024 0.16 0.5
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0814 0.1245 0.2905
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0814 0.1245 0.1041
Loa Loa (eye worm) hypothetical protein 0.021 0.0227 0.0236
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0517 0.0745 0.1476
Trichomonas vaginalis AGC family protein kinase 0.0075 0 0.5
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.021 0.0227 0.0227
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2288 0.373 0.3584
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2288 0.373 0.373
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0814 0.1245 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0517 0.0745 0.0529
Toxoplasma gondii carbamoylphosphate synthetase 0.0517 0.0745 0.0529
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.021 0.0227 0.0227
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0814 0.1245 0.2905
Brugia malayi Carboxyl transferase domain containing protein 0.5796 0.9645 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2288 0.373 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4346 0.7201 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0814 0.1245 0.172
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6006 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1024 0.16 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0814 0.1245 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.0517 0.0745 0.0529
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2288 0.373 0.3584
Trichomonas vaginalis AGC family protein kinase 0.0075 0 0.5
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.021 0.0227 0.0236
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0517 0.0745 0.0874
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.021 0.0227 0.0227
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0814 0.1245 0.2905
Trichomonas vaginalis AGC family protein kinase 0.0075 0 0.5
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0517 0.0745 0.0745
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.021 0.0227 0.0236
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0517 0.0745 0.0742
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6006 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4346 0.7201 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0814 0.1245 0.2905
Plasmodium falciparum carbamoyl phosphate synthetase 0.0517 0.0745 0.0742
Leishmania major carbamoyl-phosphate synthase, putative 0.0517 0.0745 0.0529
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0814 0.1245 0.1041
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2288 0.373 0.373
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2288 0.373 0.3584
Schistosoma mansoni pyruvate carboxylase 0.2288 0.373 0.3584
Trichomonas vaginalis AGC family protein kinase 0.0075 0 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0814 0.1245 0.1041
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0814 0.1245 0.172
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2288 0.373 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0517 0.0745 0.1476
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0814 0.1245 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0517 0.0745 0.0529
Treponema pallidum pyruvate carboxylase subunit B 0.021 0.0227 0.5
Trichomonas vaginalis AGC family protein kinase 0.0075 0 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2288 0.373 0.3584
Loa Loa (eye worm) hypothetical protein 0.021 0.0227 0.0236
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2288 0.373 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2288 0.373 0.3584
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0814 0.1245 0.1041
Schistosoma mansoni acetyl-CoA carboxylase 0.6006 1 1
Trypanosoma brucei unspecified product 0.1504 0.2409 0.2409
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2288 0.373 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0814 0.1245 0.172
Chlamydia trachomatis biotin carboxylase 0.2077 0.3376 1
Loa Loa (eye worm) hypothetical protein 0.021 0.0227 0.0236
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2288 0.373 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2288 0.373 0.5922
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0814 0.1245 0.2905
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0517 0.0745 0.0874
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6006 1 1
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.021 0.0227 0.0227
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0814 0.1245 0.2905
Trichomonas vaginalis AGC family protein kinase 0.0075 0 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0814 0.1245 0.2905
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0814 0.1245 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.2288 0.373 1
Leishmania major acetyl-CoA carboxylase, putative 0.6006 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0814 0.1245 0.1041
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2288 0.373 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.5796 0.9645 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.021 0.0227 0.0236
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2288 0.373 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.3718 0.6142 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2288 0.373 0.5922
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0814 0.1245 0.1041
Leishmania major carboxylase, putative 0.2288 0.373 0.3584

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Cytotoxicity against human A549 cells ChEMBL. 17643301
Activity (functional) 0 Cytotoxicity against human HCT8 cells ChEMBL. 17643301
Activity (functional) 0 Cytotoxicity against MDR human KB-VIN cells expressing P-glycoprotein ChEMBL. 17643301
Activity (functional) 0 Cytotoxicity against human 1A9 cells by sulforhodamine B assay ChEMBL. 17643301
Activity (functional) 0 Cytotoxicity against human KB cells by sulforhodamine B assay ChEMBL. 17643301
ED50 (functional) = 0.2 ug ml-1 Cytotoxicity against human A431 cells ChEMBL. 17643301
ED50 (functional) = 0.2 ug ml-1 Cytotoxicity against human A431 cells ChEMBL. 17643301

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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