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Compound Detail

CHEMBL1929221

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CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2cccc3ccccc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1929221
Phase Preclinical
Structure Type MOL
InChI Key MOBGBOCWWCEVPV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.41
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.55
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 C24H26N4O3S
MW 450.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 25.0 nM 7.6 Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 su... 22014550

Literature References

PubMed DOI Target Context # Activities
22014550 10.1016/j.bmcl.2011.09.078 Mitogen-activated protein kinase 14 1
22014550 10.1016/j.bmcl.2011.09.078 PBMC 1

Data from ChEMBL 36 via Core Engine