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Compound Detail

CHEMBL3394908

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COc1cc(/C=N/NC(=O)c2ccc(NC(=O)CNC(C)=O)cc2)cc(Br)c1O

Basic Information

ChEMBL ID CHEMBL3394908
Phase Preclinical
Structure Type MOL
InChI Key MMHIJTPHVTUWQY-LSFURLLWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.3
MW (Da)
2.00
ALogP
6
HBA
4
HBD
129.1
PSA (Ų)
0.37
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 C19H19BrN4O5
MW 463.29
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone chaperone ASF1A
CHEMBL3392950
IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone chaperone ASF1A IC50 = 48000.0 nM 4.32 Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence... 25582598

Literature References

PubMed DOI Target Context # Activities
25582598 10.1016/j.bmcl.2014.11.067 Histone chaperone ASF1A 1

Data from ChEMBL 36 via Core Engine