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Compound Detail

CHEMBL5808722

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COc1cc(CO)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5808722
Phase Preclinical
Structure Type MOL
InChI Key NKSMNAGBEYBQOZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
3.14
ALogP
7
HBA
2
HBD
90.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN4O4
MW 458.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase SUV39H2
CHEMBL1795177
 IC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase SUV39H2 IC50 = 6.3 nM 8.2 Suv 39H2 Assay: Assay buffer (4 μL) was added into all the wells, including test... -

Data from ChEMBL 36 via Core Engine