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Compound Detail

CHEMBL4436444

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CCCCCCN(C)Cc1cccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436444
Phase Preclinical
Structure Type MOL
InChI Key OHXZVGXBNAAWBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
4.70
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O
MW 405.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.18 7.18 65.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 65.3 nM 7.18 Inhibition of human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed ... 30745098

Literature References

PubMed DOI Target Context # Activities
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5A 1

Data from ChEMBL 36 via Core Engine