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Compound Detail

CHEMBL1863716

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Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1863716
Phase Preclinical
Structure Type MOL
InChI Key XEFPJRJQIDICJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
3.94
ALogP
7
HBA
1
HBD
92.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O4S3
MW 485.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.95

Activity Summary

IC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.31 5.31 4930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA (cytosine-5)-methyltransferase 1 IC50 = 4930.0 nM 5.31 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -

Data from ChEMBL 36 via Core Engine