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Compound Detail

CHEMBL128889

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CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128889
Phase Preclinical
Structure Type MOL
InChI Key ZXAWHDKYRBFPMS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
4.33
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FN3
MW 281.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 IC50 = 120.0 nM 6.92 In vitro inhibitory concentration against radioligand [3H]SB-202190 binding to C... 8831759

Literature References

PubMed DOI Target Context # Activities
8831759 10.1021/jm960415o MAP kinase p38 1
8831759 10.1021/jm960415o Mus musculus 1

Data from ChEMBL 36 via Core Engine