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Compound Detail

CHEMBL4225839

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CC(Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225839
Phase Preclinical
Structure Type MOL
InChI Key OEHJHVSOQQJIGN-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
3.24
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FN3O3
MW 327.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.39 7.39 41.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.26 6.5917 55.0 6
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 41.0 nM 7.39 Inhibition of KDM5B (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 4C IC50 = 55.0 nM 7.26 Activity Assay: The ability of test compounds to inhibit the activity of JMJD2C ... -
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 5A IC50 = 180.0 nM 6.75 Inhibition of KDM5A (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 4C IC50 = 310.0 nM 6.51 Inhibition of KDM4C (unknown origin) preincubated with enzyme 29627262
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... -

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

Data from ChEMBL 36 via Core Engine