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Compound Detail

CHEMBL4287797

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Cc1cc(OCc2ccccc2)n(-c2cc(C(=O)O)ccn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287797
Phase Preclinical
Structure Type MOL
InChI Key OKWTXEOPPSGVKX-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.85
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 C17H15N3O3
MW 309.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.27

Activity Summary

IC50 10 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.26 6.608 55.0 5
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.26 6.608 55.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 55.0 nM 7.26 Enzyme Inhibition Assay: The enzymatic assay of Jarid1A activity is based upon T... -
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 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residu... -
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 = 550.0 nM 6.26 Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolv... -
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 5A IC50 = 550.0 nM 6.26 Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolv... -
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 5A IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: The enzymatic assay of Jarid1A activity is bas... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: The ability of test compounds to inhibit the a... -

Data from ChEMBL 36 via Core Engine