Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3621852

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1ccnc(-c2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621852
Phase Preclinical
Structure Type MOL
InChI Key FRYSEKUUHUUJPX-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
1.84
ALogP
3
HBA
1
HBD
63.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N2O2
MW 200.20
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.71

Activity Summary

IC50 7 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.7 6.7 199.5 1
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.4 6.4 398.1 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.2 6.2 631.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.9 5.9 1258.9 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 5.9 5.9 1258.9 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.4 5.4 3981.1 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4C IC50 = 199.53 nM 6.7 Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate in... 26682034
Lysine-specific demethylase 4E IC50 = 398.11 nM 6.4 Inhibition of KDM4E (unknown origin) by alpha screen assay 26682034
Lysine-specific demethylase 5C IC50 = 630.96 nM 6.2 Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate in... 26682034
Lysine-specific demethylase 3A IC50 = 1258.93 nM 5.9 Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate in... 26682034
Lysine-specific demethylase 4A IC50 = 1258.93 nM 5.9 Inhibition of KDM4A (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate by... 26682034
Lysine-specific demethylase 2A IC50 = 3981.07 nM 5.4 Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K... 26682034
Lysine-specific demethylase 6B IC50 = 10000.0 nM 5.0 Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate i... 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 4E 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 4C 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