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Compound Detail

CHEMBL4089789

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CC(C)c1cc(C(=O)N2CCC(NC(=O)C(C)(C)C)C2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089789
Phase Preclinical
Structure Type MOL
InChI Key OCBUOMDAMZEBHI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
1.91
ALogP
3
HBA
2
HBD
78.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26N4O2
MW 306.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.97

Activity Summary

IC50 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 9.7 8.2 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 0.2 nM 9.7 KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. ... -
Lysine-specific demethylase 5A IC50 = 198.0 nM 6.7 Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... 28512031

Literature References

PubMed DOI Target Context # Activities
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific demethylase 5A 2

Data from ChEMBL 36 via Core Engine