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Compound Detail

CHEMBL4208387

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CCOc1cccc(/C=N/NC(=O)CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208387
Phase Preclinical
Structure Type MOL
InChI Key VGMCIAYHZHFPDM-BJPPMWOHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
2.66
ALogP
5
HBA
3
HBD
83.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F2N3O3
MW 389.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.96 6.96 110.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 110.25 nM 6.96 Inhibition of LSD1 (unknown origin) 29037950

Literature References

PubMed DOI Target Context # Activities
29037950 10.1016/j.bmcl.2017.10.003 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine