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Compound Detail

CHEMBL4228806

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CN(C)CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228806
Phase Preclinical
Structure Type MOL
InChI Key ALHWXWTUDYISRS-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.79
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN4O3
MW 384.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 7 meas. best 9.0
EC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 9.0 9.0 1.0 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 8.52 8.52 3.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.72 6.7 19.0 5
Lysine-specific demethylase 5A/5B
CHEMBL4296073
 EC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 1.0 nM 9.0 Inhibition of KDM5B (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 5A IC50 = 3.0 nM 8.52 Inhibition of KDM5A (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 4C IC50 = 19.0 nM 7.72 Inhibition of KDM4C (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 4C IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues)... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: The ability of test compounds to inhibit the a... -
Lysine-specific demethylase 5A/5B EC50 = 4600.0 nM 5.34 Inhibition of KDM5A/KDM5B in human ZR-75-1 cells assessed as increase in H3K4me3... 29627262

Literature References

PubMed DOI Target Context # Activities
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 5A 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 5B 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 4C 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 5A/5B 1

Data from ChEMBL 36 via Core Engine