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Compound Detail

CHEMBL4209901

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C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209901
Phase Preclinical
Structure Type MOL
InChI Key BGWLQKKWIAVXDA-IUYLSVMLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
3.71
ALogP
3
HBA
2
HBD
53.5
PSA (Ų)
0.55
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 C19H18BrF2N3O
MW 422.27
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.65 6.65 223.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 223.13 nM 6.65 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