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Compound Detail

CHEMBL266381

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CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@@]1(O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL266381
Phase Preclinical
Structure Type MOL
InChI Key GYRJRVPMYAIZOU-WBVHZDCISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
0.66
ALogP
7
HBA
3
HBD
128.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O5
MW 343.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sus scrofa
CHEMBL613488
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sus scrofa IC50 = 700.0 nM 6.16 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