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Compound Detail

CHEMBL4868387

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N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccc(C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868387
Phase Preclinical
Structure Type MOL
InChI Key QNNYVTYUGPAGBK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
6.11
ALogP
4
HBA
2
HBD
61.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22F3N3O
MW 461.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.39 6.39 408.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 408.0 nM 6.39 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