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Compound Detail

CHEMBL3753303

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O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2nccn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753303
Phase Preclinical
Structure Type MOL
InChI Key MCSPJNRUTZPTDR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
1.41
ALogP
9
HBA
2
HBD
112.3
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 C19H21FN8O2
MW 412.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 6B IC50 = 2600.0 nM 5.58 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