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Compound Detail

CHEMBL25692

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COC1(c2cc(F)cc(Sc3ccc4c(c3)OCC/C4=N\OCC#N)c2)CCOCC1

Basic Information

ChEMBL ID CHEMBL25692
Phase Preclinical
Structure Type MOL
InChI Key YQZLNTKEPTZYAR-YYADALCUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.66
ALogP
7
HBA
0
HBD
73.1
PSA (Ų)
0.48
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 C23H23FN2O4S
MW 442.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 40.0 nM 7.4 In vitro inhibitory activity against LTB4 synthesis in A-23187 stimulated human ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00578-H Homo sapiens 1

Data from ChEMBL 36 via Core Engine