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Compound Detail

CHEMBL1825155

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Cc1ncc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1825155
Phase Preclinical
Structure Type MOL
InChI Key GQCZMPRUQSHVSF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.71
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.88
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 C22H23N3O2
MW 361.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.13 7.475 7.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 7.4 nM 8.13 Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay 21813275
Mitogen-activated protein kinase 14 IC50 = 150.0 nM 6.82 Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha p... 21813275

Literature References

PubMed DOI Target Context # Activities
21813275 10.1016/j.bmcl.2011.07.033 ADMET 4
21813275 10.1016/j.bmcl.2011.07.033 Mitogen-activated protein kinase 14 2
21813275 10.1016/j.bmcl.2011.07.033 Caco-2 2
21813275 10.1016/j.bmcl.2011.07.033 CHO 1

Data from ChEMBL 36 via Core Engine