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Compound Detail

CHEMBL258418

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CNC(=O)c1ccc(C)c(NC(=O)c2cnc(NCCOC)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258418
Phase Preclinical
Structure Type MOL
InChI Key KDLHBWKPZPMEHM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.12
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N4O3S
MW 348.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 22.0 nM 7.66 Inhibition of human p38alpha 18313298

Literature References

PubMed DOI Target Context # Activities
18313298 10.1016/j.bmcl.2008.02.031 Mitogen-activated protein kinase 14 1
18313298 10.1016/j.bmcl.2008.02.031 PBMC 1

Data from ChEMBL 36 via Core Engine