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Compound Detail

CHEMBL3621857

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O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621857
Phase Preclinical
Structure Type MOL
InChI Key WJDRQPCTXDWIML-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
2.28
ALogP
5
HBA
1
HBD
80.9
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 C16H14N4O2
MW 294.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.19

Activity Summary

IC50 7 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.5 5.5 3162.3 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.1 5.1 7943.3 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 5.1 5.1 7943.3 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.4 4.4 39810.7 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.2 4.2 63095.7 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.1 4.1 79432.8 1
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 3A IC50 = 3162.28 nM 5.5 Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate in... 26682034
Lysine-specific demethylase 2A IC50 = 7943.28 nM 5.1 Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K... 26682034
Lysine-specific demethylase 5C IC50 = 7943.28 nM 5.1 Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate in... 26682034
Lysine-specific demethylase 4C IC50 = 39810.72 nM 4.4 Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate in... 26682034
Lysine-specific demethylase 4A IC50 = 63095.73 nM 4.2 Inhibition of KDM4A (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate by... 26682034
Lysine-specific demethylase 6B IC50 = 79432.82 nM 4.1 Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate i... 26682034
Lysine-specific demethylase 4E IC50 = 100000.0 nM 4.0 Inhibition of KDM4E (unknown origin) by alpha screen assay 26682034

Literature References

PubMed DOI Target Context # Activities
26682034 10.1039/c4md00291a Lysine-specific demethylase 3A 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 2A 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 4C 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 4E 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 5C 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 6B 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 4A 1

Data from ChEMBL 36 via Core Engine