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Compound Detail

CHEMBL1609276

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O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccc(Br)o3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1609276
Phase Preclinical
Structure Type MOL
InChI Key TZJPIPHONMVFLK-ZZXKWVIFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
2.81
ALogP
6
HBA
1
HBD
94.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12BrNO6
MW 406.19
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA (cytosine-5)-methyltransferase 1 IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -

Data from ChEMBL 36 via Core Engine