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Compound Detail

CHEMBL3752143

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O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752143
Phase Preclinical
Structure Type MOL
InChI Key YKNWQDMQUXWMCX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
2.95
ALogP
8
HBA
2
HBD
94.5
PSA (Ų)
0.59
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 C20H21FN6O2S
MW 428.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 6B IC50 = 600.0 nM 6.22 Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as subs... 26776360

Literature References

PubMed DOI Target Context # Activities
26776360 10.1016/j.bmcl.2016.01.006 Lysine-specific demethylase 6B 1

Data from ChEMBL 36 via Core Engine