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Compound Detail

CHEMBL3218968

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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccco3)c2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218968
Phase Preclinical
Structure Type MOL
InChI Key QKFGETPJSHDZJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.86
ALogP
6
HBA
1
HBD
73.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17FN4O2S
MW 408.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.76 6.76 173.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 173.0 nM 6.76 Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C0MD00228C Mitogen-activated protein kinase 14 2

Data from ChEMBL 36 via Core Engine