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Compound Detail

CHEMBL4277439

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Oc1cc(Cc2ccc(Cl)cc2)nn1-c1cc(-c2nnn[nH]2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277439
Phase Preclinical
Structure Type MOL
InChI Key KGEBIPZLKBPXBD-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.8
MW (Da)
2.40
ALogP
7
HBA
2
HBD
105.4
PSA (Ų)
0.58
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 C16H12ClN7O
MW 353.77
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.81

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 6.0 5.445 1000.0 4
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.0 5.445 1000.0 4

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 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... -

Data from ChEMBL 36 via Core Engine