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Compound Detail

CHEMBL4867394

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Cc1ccc(-c2cc3occ(CN4CCC[C@@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867394
Phase Preclinical
Structure Type MOL
InChI Key MQEXBLBDOHQHHG-XMMPIXPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.87
ALogP
4
HBA
1
HBD
66.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O
MW 421.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.89 6.89 128.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 128.0 nM 6.89 Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluoromet... 33945992

Literature References

PubMed DOI Target Context # Activities
33945992 10.1016/j.ejmech.2021.113501 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine