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Compound Detail

CHEMBL144968

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CCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144968
Phase Preclinical
Structure Type MOL
InChI Key WNHHKNASILUACE-UHFFFAOYSA-N
Parent Compound CHEMBL1180826
Active Moiety CHEMBL1180826
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

507.8
MW (Da)
7.87
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H43BrN2O2S
MW 587.67
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 2900.0 nM 5.54 Concentration required to inhibit PAF (5*10e-8 M) induced platelet aggregation i... 1336052

Literature References

PubMed DOI Target Context # Activities
1336052 10.1021/jm00104a002 Mus musculus 2
1336052 10.1021/jm00104a002 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine