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Compound Detail

CHEMBL226424

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CC(=O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226424
Phase Preclinical
Structure Type MOL
InChI Key NXAVJNAINAJWDN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.23
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O2
MW 331.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 7.29 7.29 51.0 1
U-937
CHEMBL612794
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-activated protein kinase 2 IC50 = 51.0 nM 7.29 Inhibition of MK2 17480064
U-937 IC50 = 18000.0 nM 4.75 Inhibition of TNFalpha production in U937 cells 17480064

Literature References

PubMed DOI Target Context # Activities
17480064 10.1021/jm0611004 MAP kinase-activated protein kinase 2 1
17480064 10.1021/jm0611004 U-937 1

Data from ChEMBL 36 via Core Engine