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Compound Detail

CHEMBL4225515

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O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225515
Phase Preclinical
Structure Type MOL
InChI Key CCXBVLGMHSEBLX-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.8
MW (Da)
3.99
ALogP
6
HBA
1
HBD
86.5
PSA (Ų)
0.62
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 C20H18ClN3O4
MW 399.83
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

IC50 13 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 8.22 8.22 6.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.26 6.5983 55.0 6
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.12 7.12 75.0 1
Lysine-specific demethylase 2B
CHEMBL3779760
 IC50 6.0 5.408 1000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 6.0 nM 8.22 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 5A IC50 = 75.0 nM 7.12 Inhibition of KDM5A (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 = 280.0 nM 6.55 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... -
Lysine-specific demethylase 2B IC50 = 1000.0 nM 6.0 Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues... -
Lysine-specific demethylase 2B IC50 = 5500.0 nM 5.26 FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 wa... -
Lysine-specific demethylase 2B IC50 = 5500.0 nM 5.26 Activity Assay: The ability of test compounds to inhibit the activity of FBXL10 ... -
Lysine-specific demethylase 2B IC50 = 5500.0 nM 5.26 FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 wa... -
Lysine-specific demethylase 2B IC50 = 5500.0 nM 5.26 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