Detailed information for compound 1690941

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1309.47 | Formula: C64H91F3N12O14
  • H donors: 13 H acceptors: 14 LogP: 2.72 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)C(F)(F)F.CC[C@@H](C(=O)N[C@H]1[C@@H](CO)CC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)N[C@@H](c1ccccc1)C(=O)NCCCCCNC1=C(C(=O)C1=O)NCCCCCNC(=O)[C@H](c1ccccc1)NC(=O)[C@@H]1CC[C@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC)CC)[C@H](CC2)CO)NC
  • InChi: 1S/C62H90N12O12.C2HF3O2/c1-5-43(63-3)55(79)71-49-39(35-75)23-25-41-27-29-45(73(41)61(49)85)57(81)69-47(37-19-11-7-12-20-37)59(83)67-33-17-9-15-31-65-51-52(54(78)53(51)77)66-32-16-10-18-34-68-60(84)48(38-21-13-8-14-22-38)70-58(82)46-30-28-42-26-24-40(36-76)50(62(86)74(42)46)72-56(80)44(6-2)64-4;3-2(4,5)1(6)7/h7-8,11-14,19-22,39-50,63-66,75-76H,5-6,9-10,15-18,23-36H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,79)(H,72,80);(H,6,7)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+;/m1./s1
  • InChiKey: PULWOOHDWSXOEH-VMEZTKJJSA-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
Homo sapiens baculoviral IAP repeat containing 2 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
Echinococcus multilocularis inhibitor of apoptosis protein 0.0114 0.6169 0.6169
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0153 1 0.5
Onchocerca volvulus Deterin homolog 0.0114 0.6169 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.6169 0.6169
Onchocerca volvulus 0.0114 0.6169 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.6145 0.6145
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0153 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.3855 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.6145 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.6145 0.6145
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0153 1 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0114 0.6169 0.6169
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0122 0.6934 0.6934
Loa Loa (eye worm) hypothetical protein 0.0114 0.6169 0.6169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.3945 0.3945
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.6922 0.6922
Schistosoma mansoni inhibitor of apoptosis protein 0.0114 0.6169 0.6169
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0122 0.6934 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.3066 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 1 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0114 0.6169 0.6169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.3078 0.3078
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0114 0.6169 0.6169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.3078 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.3078 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.4722 0.4722
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.6145 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.6922 0.6922
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.3066 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.6145 0.6145
Toxoplasma gondii target of rapamycin (TOR), putative 0.0114 0.6145 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.3945 0.3945
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0131 0.78 0.78
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.6145 0.6145
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0153 1 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.6922 0.6922
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0064 0.1204 0.1204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.6922 0.6922
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.3945 0.3945
Giardia lamblia GTOR 0.0153 1 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.3078 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.5047 0.5047
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0114 0.6169 0.6169
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0153 1 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0073 0.207 0.207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.6145 0.6145
Trypanosoma cruzi target of rapamycin kinase 3 0.0122 0.6934 0.6934
Schistosoma mansoni hypothetical protein 0.0114 0.6169 0.6169
Echinococcus granulosus inhibitor of apoptosis protein 0.0114 0.6169 0.6169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.6922 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.3066 0.3066
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0114 0.6169 0.6169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.3855 0.3855

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) <= 1 nM Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay ChEMBL. 23062821
IC50 (binding) = 2.6 nM Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay ChEMBL. 23062821
IC50 (binding) = 26.7 nM Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay ChEMBL. 23062821
IC50 (functional) = 45.4 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay ChEMBL. 23062821
Ratio IC50 (binding) >= 26.7 Ratio of IC50 for human His-tagged XIAP BIR3 domain (241 to 356 residues) to IC50 for human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) ChEMBL. 23062821

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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