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Compound Detail

CHEMBL6058730

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COc1cc(CO)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6058730
Phase Preclinical
Structure Type MOL
InChI Key UJZQTMDMISRWMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
2.28
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN4O4S
MW 450.95
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase SUV39H2
CHEMBL1795177
 IC50 8.42 8.42 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase SUV39H2 IC50 = 3.81 nM 8.42 Suv 39H2 Assay: Assay buffer (4 μL) was added into all the wells, including test... -

Data from ChEMBL 36 via Core Engine