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Compound Detail

CHEMBL307548

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COc1ccc(C(=O)c2c(C)n(CC3CSCCN3C)c3ccccc23)cc1

Basic Information

ChEMBL ID CHEMBL307548
Phase Preclinical
Structure Type MOL
InChI Key LNTRJQSUSFTUQB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.24
ALogP
5
HBA
0
HBD
34.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O2S
MW 394.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
IC50 5.94 5.94 1148.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 1148.0 nM 5.94 In vitro inhibition of electrically induced contractions in isolated mouse vas d... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00560-G Cannabinoid receptor 1
- 10.1016/0960-894X(95)00560-G Mus musculus 1

Data from ChEMBL 36 via Core Engine