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Compound Detail

CHEMBL462494

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Cn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462494
Phase Preclinical
Structure Type MOL
InChI Key QMSCAASWXAIQKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.73
ALogP
6
HBA
2
HBD
71.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18FN3O2S
MW 359.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.91 5.91 1220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 1220.0 nM 5.91 Inhibition of p38alpha 18763757

Literature References

PubMed DOI Target Context # Activities
18763757 10.1021/jm800373t Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine