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Compound Detail

CHEMBL315863

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C[S+]([O-])c1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2O)cc1

Basic Information

ChEMBL ID CHEMBL315863
Phase Preclinical
Structure Type MOL
InChI Key NHKBJUGZERGSJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
4.18
ALogP
5
HBA
1
HBD
74.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16FN3O2S
MW 393.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL4825
IC50 7.08 7.08 83.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 83.0 nM 7.08 Inhibitory potency evaluated against rat p38 kinase 9873604

Literature References

PubMed DOI Target Context # Activities
9873604 10.1016/s0960-894x(98)00495-8 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine