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Compound Detail

CHEMBL3600717

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COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600717
Phase Preclinical
Structure Type MOL
InChI Key XOZJVPQFZSCGTE-WIYYLYMNSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
2.61
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N4O2
MW 422.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.16

Activity Summary

IC50 6 meas. best 8.0
EC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Baculoviral IAP repeat-containing protein 2
CHEMBL5462
 IC50 8.0 8.0 10.0 3
EVSA-T
CHEMBL614295
 EC50 7.0 7.0 100.0 1
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 EC50 6.85 6.85 140.0 1
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 6.8 6.8 160.0 3
MDA-MB-231
CHEMBL400
 EC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Baculoviral IAP repeat-containing protein 2 IC50 = 10.0 nM 8.0 Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition... 26218264
Baculoviral IAP repeat-containing protein 2 IC50 = 10.0 nM 8.0 In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... -
Baculoviral IAP repeat-containing protein 2 IC50 = 10.0 nM 8.0 Inhibition of cIAP1 (unknown origin) 36821822
EVSA-T EC50 = 100.0 nM 7.0 Cytotoxicity against human sensitive EVSA-T cells assessed as inhibition of cell... 26218264
E3 ubiquitin-protein ligase XIAP EC50 = 140.0 nM 6.85 Antagonist activity at full-length FLAG-tagged XIAP (unknown origin) transfected... 26218264
E3 ubiquitin-protein ligase XIAP IC50 = 160.0 nM 6.8 Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition ... 26218264
E3 ubiquitin-protein ligase XIAP IC50 = 160.0 nM 6.8 In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... -
E3 ubiquitin-protein ligase XIAP IC50 = 160.0 nM 6.8 Inhibition of XIAP (unknown origin) 36821822
MDA-MB-231 EC50 = 590.0 nM 6.23 Cytotoxicity against human sensitive MDA-MB-231 cells assessed as inhibition of ... 26218264

Literature References

PubMed DOI Target Context # Activities
26218264 10.1021/acs.jmedchem.5b00706 Mus musculus 7
26218264 10.1021/acs.jmedchem.5b00706 Baculoviral IAP repeat-containing protein 2 3
26218264 10.1021/acs.jmedchem.5b00706 E3 ubiquitin-protein ligase XIAP 2
26218264 10.1021/acs.jmedchem.5b00706 MDA-MB-231 2
26218264 10.1021/acs.jmedchem.5b00706 EVSA-T 1
26218264 10.1021/acs.jmedchem.5b00706 HCT-116 1
36821822 10.1021/acs.jmedchem.2c01882 Baculoviral IAP repeat-containing protein 2 1
36821822 10.1021/acs.jmedchem.2c01882 E3 ubiquitin-protein ligase XIAP 1

Data from ChEMBL 36 via Core Engine