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Compound Detail

CHEMBL4573226

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COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)NCCN)C4)cc3n2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573226
Phase Preclinical
Structure Type MOL
InChI Key RXONNYCSPOOIAZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
2.51
ALogP
7
HBA
3
HBD
106.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN6O3
MW 458.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase SUV39H2
CHEMBL1795177
 IC50 8.29 8.29 5.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase SUV39H2 IC50 = 5.14 nM 8.29 Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3... -

Data from ChEMBL 36 via Core Engine