Detailed information for compound 328709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.716 | Formula: C32H44N4O4
  • H donors: 2 H acceptors: 3 LogP: 4.82 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2c1cccc2)Oc1ccccc1)N(C)C
  • InChi: 1S/C32H44N4O4/c1-21(35(5)6)29(37)34-28(32(2,3)4)31(39)36-20-24(40-23-15-8-7-9-16-23)19-27(36)30(38)33-26-18-12-14-22-13-10-11-17-25(22)26/h7-11,13,15-17,21,24,26-28H,12,14,18-20H2,1-6H3,(H,33,38)(H,34,37)/t21?,24-,26?,27-,28+/m0/s1
  • InChiKey: BUZJMOVADKEUOX-CJQRPAJHSA-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 X-linked inhibitor of apoptosis, 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
Mycobacterium ulcerans hypothetical protein 0.0035 0.0437 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0637 0.0637
Echinococcus multilocularis semaphorin 5B 0.0045 0.0733 0.0733
Schistosoma mansoni inhibitor of apoptosis protein 0.0065 0.1315 0.1315
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0437 0.0437
Toxoplasma gondii fructose-bisphospatase I 0.0136 0.336 0.3056
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0437 0.687
Onchocerca volvulus 0.0108 0.2552 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0437 0.0437
Schistosoma mansoni hypothetical protein 0.0065 0.1315 0.1315
Loa Loa (eye worm) hypothetical protein 0.0035 0.0437 0.0437
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.071 0.071
Mycobacterium ulcerans lipase LipD 0.0035 0.0437 0.5
Brugia malayi beta-lactamase 0.0035 0.0437 0.0437
Brugia malayi plexin A 0.0128 0.3124 0.3124
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.071 0.071
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.071 0.071
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0366 1 1
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0536 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0045 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0045 0.0733 0.0733
Echinococcus multilocularis hypothetical protein 0.0045 0.0733 0.0733
Onchocerca volvulus 0.0045 0.0733 0.14
Loa Loa (eye worm) hypothetical protein 0.0045 0.0733 0.0733
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0065 0.1315 0.1315
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0136 0.336 0.3056
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0637 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.1247 0.1247
Brugia malayi Sema domain containing protein 0.0045 0.0733 0.0733
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0366 1 1
Brugia malayi Sema domain containing protein 0.0045 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0035 0.0437 0.0437
Echinococcus multilocularis inhibitor of apoptosis protein 0.0065 0.1315 0.1315
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0136 0.336 0.3056
Loa Loa (eye worm) hypothetical protein 0.0045 0.0733 0.0733
Leishmania major 0.0366 1 1
Brugia malayi Plexin repeat family protein 0.0108 0.2552 0.2552
Loa Loa (eye worm) hypothetical protein 0.0035 0.0437 0.0437
Mycobacterium ulcerans beta-lactamase 0.0035 0.0437 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0437 0.687
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0065 0.1315 0.1315
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0136 0.336 0.3056
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0437 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0437 0.687
Loa Loa (eye worm) sema domain-containing protein 0.0045 0.0733 0.0733
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.3538 0.3538
Loa Loa (eye worm) hypothetical protein 0.0045 0.0733 0.0733
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0437 0.5
Schistosoma mansoni semaphorin 5-related 0.0045 0.0733 0.0733
Entamoeba histolytica protein kinase domain containing protein 0.0025 0.0153 0.2853
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.3538 0.3538
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0437 0.687
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0536 1
Brugia malayi beta-lactamase family protein 0.0035 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0108 0.2552 0.2552
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0035 0.0437 0.0437
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0366 1 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.1315 0.1315
Loa Loa (eye worm) hypothetical protein 0.0045 0.0733 0.0733
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0366 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.3422 0.3422
Loa Loa (eye worm) hypothetical protein 0.0035 0.0437 0.0437
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0437 0.0437
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0637 0.0208
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.5876 1
Loa Loa (eye worm) plexin A 0.0128 0.3124 0.3124
Trichomonas vaginalis esterase, putative 0.0035 0.0437 0.687
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.3538 0.3538
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0065 0.1315 0.1315
Brugia malayi hypothetical protein 0.0045 0.0733 0.0733
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0637 1
Echinococcus granulosus plexin a4 0.0128 0.3124 0.3124
Echinococcus granulosus inhibitor of apoptosis protein 0.0065 0.1315 0.1315
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0637 1
Onchocerca volvulus 0.0065 0.1315 0.4148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.071 0.071
Loa Loa (eye worm) beta-lactamase 0.0035 0.0437 0.0437
Schistosoma mansoni hypothetical protein 0.0063 0.1247 0.1247
Onchocerca volvulus Deterin homolog 0.0065 0.1315 0.4148
Loa Loa (eye worm) hypothetical protein 0.0065 0.1315 0.1315
Loa Loa (eye worm) acetyltransferase 0.0142 0.3538 0.3538
Entamoeba histolytica tyrosin kinase, putative 0.0025 0.0153 0.2853
Schistosoma mansoni hypothetical protein 0.0045 0.0733 0.0733
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0437 0.0437
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.071 0.071
Mycobacterium leprae Probable lipase LipE 0.0035 0.0437 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0366 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.071 0.071
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0366 1 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0437 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0733 0.0733
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0536 0.5
Echinococcus multilocularis plexin a4 0.0128 0.3124 0.3124
Toxoplasma gondii fructose-bisphospatase II 0.0366 1 1
Brugia malayi beta-lactamase family protein 0.0035 0.0437 0.0437
Brugia malayi hypothetical protein 0.0045 0.0733 0.0733
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0437 0.0437
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.071 0.071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.071 0.071
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0366 1 1
Schistosoma mansoni plexin 0.0063 0.1247 0.1247
Loa Loa (eye worm) hypothetical protein 0.0065 0.1315 0.1315
Echinococcus granulosus semaphorin 1A 0.0045 0.0733 0.0733
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0637 0.0208
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.071 0.071
Schistosoma mansoni hypothetical protein 0.0045 0.0733 0.0733
Schistosoma mansoni plexin 0.0108 0.2552 0.2552
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0136 0.336 0.3056
Loa Loa (eye worm) hypothetical protein 0.0035 0.0437 0.0437
Echinococcus granulosus semaphorin 5B 0.0045 0.0733 0.0733
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.1315 0.1315
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0437 0.687

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 100 uM Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with BIR3 domain of XIAP ChEMBL. 15317454
EC50 (binding) > 100 uM Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with XIAP ChEMBL. 15317454
EC50 (binding) > 100 uM Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with BIR3 domain of XIAP ChEMBL. 15317454
EC50 (binding) > 100 uM Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with XIAP ChEMBL. 15317454
Kd (binding) > 1 uM Binding affinity to the BIR3 domain of X-linked IAP ChEMBL. 15317454
Kd (binding) > 1 uM Binding affinity to the BIR3 domain of X-linked IAP ChEMBL. 15317454

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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