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Compound Detail

CHEMBL1929199

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CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1929199
Phase Preclinical
Structure Type MOL
InChI Key QFWIDJLAEBFXSY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
5.07
ALogP
5
HBA
2
HBD
78.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O3S2
MW 471.65
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 900.0 nM 6.05 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

Data from ChEMBL 36 via Core Engine