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Compound Detail

CHEMBL4160111

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CCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)c(N(CC)C2CCOCC2)cc2occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160111
Phase Preclinical
Structure Type MOL
InChI Key GOCXRQKFPULOLE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.24
ALogP
5
HBA
2
HBD
87.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O4
MW 451.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EZH1/SUZ12/EED/AEBP2/RBBP4 complex
CHEMBL3137287
 IC50 9.22 9.22 0.6 1
Pfeiffer
CHEMBL4296489
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EZH1/SUZ12/EED/AEBP2/RBBP4 complex IC50 = 0.6 nM 9.22 Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP4... 29456795
Pfeiffer IC50 = 220.0 nM 6.66 Cytotoxicity against human Pfeiffer cells assessed as decrease in cell viability... 29456795

Literature References

PubMed DOI Target Context # Activities
29456795 10.1021/acsmedchemlett.7b00437 Pfeiffer 1
29456795 10.1021/acsmedchemlett.7b00437 EZH1/SUZ12/EED/AEBP2/RBBP4 complex 1

Data from ChEMBL 36 via Core Engine