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Compound Detail

CHEMBL252761

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O=C1c2ccccc2C2=NNC3=CC=CC1C32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252761
Phase Preclinical
Structure Type MOL
InChI Key USOOZXUJZKQXCC-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
1.88
ALogP
3
HBA
1
HBD
41.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N2O
MW 222.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.49

Activity Summary

IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.4 7.39 40.0 3
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.4 7.4 40.0 2
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.06 7.0533 86.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 40.0 nM 7.4 Inhibition of JNK1 (unknown origin) 36649216
Mitogen-activated protein kinase 9 IC50 = 40.0 nM 7.4 Inhibition of JNK2 (unknown origin) 36649216
Mitogen-activated protein kinase 8 IC50 = 40.0 nM 7.4 Inhibition of JNK1 (unknown origin) by ATP-competitive assay 36343411
Mitogen-activated protein kinase 9 IC50 = 40.0 nM 7.4 Inhibition of JNK2 (unknown origin) by ATP-competitive assay 36343411
Mitogen-activated protein kinase 8 IC50 = 42.34 nM 7.37 Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate inc... 36649216
Mitogen-activated protein kinase 10 IC50 = 86.78 nM 7.06 Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate inc... 36649216
Mitogen-activated protein kinase 10 IC50 = 90.0 nM 7.05 Inhibition of JNK3 (unknown origin) 36649216
Mitogen-activated protein kinase 10 IC50 = 90.0 nM 7.05 Inhibition of JNK3 (unknown origin) by ATP-competitive assay 36343411

Literature References

PubMed DOI Target Context # Activities
36649216 10.1021/acs.jmedchem.2c01410 Mitogen-activated protein kinase 8 2
36649216 10.1021/acs.jmedchem.2c01410 Mitogen-activated protein kinase 10 2
36649216 10.1021/acs.jmedchem.2c01410 Mitogen-activated protein kinase 9 1
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 8 1
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 9 1
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 10 1

Data from ChEMBL 36 via Core Engine