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Compound Detail

CHEMBL316977

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CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316977
Phase Preclinical
Structure Type MOL
InChI Key LUUDLWCEDURTDB-AEFFLSMTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.78
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO4
MW 313.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.62

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sus scrofa
CHEMBL613488
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sus scrofa IC50 = 20.0 nM 7.7 Relaxing effect determined by measuring inhibition of acetylcholine-induced cont... 1920358

Literature References

PubMed DOI Target Context # Activities
1920358 10.1021/jm00114a017 Sus scrofa 1
1920358 10.1021/jm00114a017 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine