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Compound Detail

CHEMBL4454724

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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3(C(F)(F)F)CC3)c2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454724
Phase Preclinical
Structure Type MOL
InChI Key MSZDCVYTMBDQJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
5.28
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F4N4OS
MW 436.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.74 6.74 184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 184.0 nM 6.74 Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr... 31096153

Literature References

PubMed DOI Target Context # Activities
31096153 10.1016/j.ejmech.2019.04.035 Mitogen-activated protein kinase 14 1
31096153 10.1016/j.ejmech.2019.04.035 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine