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Compound Detail

CHEMBL4285443

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CCOc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285443
Phase Preclinical
Structure Type MOL
InChI Key MYWICJXUGCWVAW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.25
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 C18H17N3O3
MW 323.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.0 6.63 100.0 2
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.0 6.63 100.0 2
Lysine-specific demethylase 2B
CHEMBL3779760
 IC50 7.0 6.63 100.0 2
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.0 5.63 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 5B IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 res... -
Lysine-specific demethylase 2B IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 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 5B IC50 = 550.0 nM 6.26 Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B ... -
Lysine-specific demethylase 2B IC50 = 550.0 nM 6.26 FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 wa... -
Lysine-specific demethylase 4C IC50 = 1000.0 nM 6.0 Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues)... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -

Data from ChEMBL 36 via Core Engine