Detailed information for compound 1599722

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1864.24 | Formula: C91H126N22O17S2
  • H donors: 22 H acceptors: 20 LogP: 1.08 Rotable bonds: 44
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCNCCCCNCCCNC(=O)[C@@H](NC(=O)[C@@H]1CSCc2ccc(cn2)c2ccc(nc2)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)C)CC(C)C)Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCC(=O)N)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)Cc1cnc[nH]1)CO
  • InChi: 1S/C91H126N22O17S2/c1-52(2)37-69(103-56(7)116)87(126)113-79(55(6)115)91(130)108-71(38-57-17-9-8-10-18-57)85(124)110-75-49-131-47-62-25-23-59(42-98-62)60-24-26-63(99-43-60)48-132-50-76(89(128)109-74(46-114)81(120)97-36-16-35-95-33-14-13-32-94-34-15-31-92)111-90(129)78(53(3)4)112-82(121)68(29-30-77(93)118)104-80(119)54(5)102-83(122)72(40-61-44-100-67-20-12-11-19-66(61)67)106-84(123)70(39-58-21-27-65(117)28-22-58)105-86(125)73(107-88(75)127)41-64-45-96-51-101-64/h8-12,17-28,42-45,51-55,68-76,78-79,94-95,100,114-115,117H,13-16,29-41,46-50,92H2,1-7H3,(H2,93,118)(H,96,101)(H,97,120)(H,102,122)(H,103,116)(H,104,119)(H,105,125)(H,106,123)(H,107,127)(H,108,130)(H,109,128)(H,110,124)(H,111,129)(H,112,121)(H,113,126)/t54-,55+,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-/m0/s1
  • InChiKey: PHQQZSDFLOSHSD-VAZQXXETSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL References

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
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.332 0.7021 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4587 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0622 0.0681 0.0541
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1073 0.1741 0.1809
Trichomonas vaginalis glycogen phosphorylase, putative 0.0332 0 0.5
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0622 0.0681 0.1676
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0434 0.024 0.024
Echinococcus granulosus acetylcholinesterase 0.0434 0.024 0.024
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0622 0.0681 0.1676
Brugia malayi Carboxylesterase family protein 0.0434 0.024 0.025
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1747 0.3326 0.5531
Brugia malayi Carboxylesterase family protein 0.0434 0.024 0.025
Echinococcus multilocularis carboxylesterase 5A 0.0434 0.024 0.024
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0395 0.0148 0.0148
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4426 0.9622 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1747 0.3326 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0622 0.0681 0.0681
Loa Loa (eye worm) carboxylesterase 0.0434 0.024 0.025
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1747 0.3326 0.3226
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0782 0.1059 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0332 0 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1747 0.3326 0.3226
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4587 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1747 0.3326 0.3326
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0622 0.0681 0.0541
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1073 0.1741 0.1741
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0622 0.0681 0.0927
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0622 0.0681 0.1676
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0782 0.1059 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1073 0.1741 0.1741
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1747 0.3326 0.3326
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4587 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0622 0.0681 0.0927
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0395 0.0148 0.0148
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0622 0.0681 0.0541
Leishmania major acetyl-CoA carboxylase, putative 0.4587 1 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0622 0.0681 0.231
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0622 0.0681 0.0541
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1747 0.3326 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0622 0.0681 0.1676
Leishmania major carboxylase, putative 0.1747 0.3326 0.3226
Mycobacterium ulcerans pyruvate carboxylase 0.1747 0.3326 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0332 0 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.4426 0.9622 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1747 0.3326 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase 0.284 0.5894 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1747 0.3326 0.3326
Chlamydia trachomatis biotin carboxylase 0.1587 0.2949 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0622 0.0681 0.1676
Loa Loa (eye worm) hypothetical protein 0.0434 0.024 0.025
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1747 0.3326 0.3326
Loa Loa (eye worm) hypothetical protein 0.0434 0.024 0.025
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0622 0.0681 0.0681
Echinococcus multilocularis acetylcholinesterase 0.0434 0.024 0.024
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1747 0.3326 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0622 0.0681 0.1676
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1073 0.1741 0.1741
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1747 0.3326 1
Schistosoma mansoni acetyl-CoA carboxylase 0.4587 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0622 0.0681 0.1676
Trypanosoma brucei unspecified product 0.1149 0.192 0.1798
Toxoplasma gondii pyruvate carboxylase 0.1747 0.3326 0.3226
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1747 0.3326 0.5531
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1747 0.3326 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.1073 0.1741 0.1809
Echinococcus multilocularis acetylcholinesterase 0.0434 0.024 0.024
Echinococcus granulosus acetylcholinesterase 0.0434 0.024 0.024
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0622 0.0681 0.0681
Echinococcus granulosus carboxylesterase 5A 0.0434 0.024 0.024
Loa Loa (eye worm) acetylcholinesterase 1 0.0434 0.024 0.025
Schistosoma mansoni aspartate carbamoyltransferase 0.0395 0.0148 0.0148
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.332 0.7021 1
Trypanosoma brucei acetyl-CoA carboxylase 0.4587 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1747 0.3326 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0622 0.0681 0.0927
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1747 0.3326 1
Schistosoma mansoni pyruvate carboxylase 0.1747 0.3326 0.3326

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 46 nM Inhibition of p53-MDM2 interaction by ELISA ChEMBL. 22047690

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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