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Compound Detail

CHEMBL62322

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COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCNC1)C(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62322
Phase Preclinical
Structure Type MOL
InChI Key AMZHBXGJIJPSJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
5.88
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32FNO2
MW 409.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.50

Activity Summary

Ki 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL5136
 Ki 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor Ki = 16900.0 nM 4.77 In vitro intrinsic binding affinity at platelet activating factor receptor using... 1317924

Literature References

PubMed DOI Target Context # Activities
1317924 10.1021/jm00089a016 Platelet-activating factor receptor 1

Data from ChEMBL 36 via Core Engine