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Compound Detail

CHEMBL4167587

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CCN(c1cc2sccc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167587
Phase Preclinical
Structure Type MOL
InChI Key HSSZJJJBEMDIKW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.45
ALogP
5
HBA
2
HBD
74.4
PSA (Ų)
0.58
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 C25H31N3O3S
MW 453.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EZH1/SUZ12/EED/AEBP2/RBBP4 complex
CHEMBL3137287
 IC50 8.22 8.22 6.0 1
Pfeiffer
CHEMBL4296489
 IC50 5.74 5.74 1830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EZH1/SUZ12/EED/AEBP2/RBBP4 complex IC50 = 6.0 nM 8.22 Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP4... 29456795
Pfeiffer IC50 = 1830.0 nM 5.74 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