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Compound Detail

CHEMBL4277650

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CC(c1ccccc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277650
Phase Preclinical
Structure Type MOL
InChI Key LWJWOABVATUQOC-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.82
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
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 -0.79

Activity Summary

IC50 11 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 6.0 5.408 1000.0 5
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.0 5.408 1000.0 5
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 1000.0 nM 6.0 Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 res... -
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 5B IC50 = 5500.0 nM 5.26 Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B ... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 5B IC50 = 5500.0 nM 5.26 Enzyme Inhibition Assay: The ability of test compounds to inhibit the activity o... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 Activity Assay: The ability of test compounds to inhibit the activity of JMJD2C ... -
Lysine-specific demethylase 5B IC50 = 5500.0 nM 5.26 Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B ... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 5B IC50 = 5500.0 nM 5.26 In Vitro Enzyme Inhibition Assay: The ability of test compounds to inhibit the a... -
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 In Vitro Enzyme Inhibition Assay: The ability of test compounds to inhibit the a... -
Lysine-specific demethylase 4A IC50 = 55000.0 nM 4.26 Activity Assay: The ability of test compounds to inhibit the activity of JMJD2A ... -

Data from ChEMBL 36 via Core Engine