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Compound Detail

CHEMBL192885

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Cc1ccc(O)c(C(CCN2C[C@H]3C[C@@]3(C)C2)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192885
Phase Preclinical
Structure Type MOL
InChI Key YXRQVWQZHREQJU-VWIBBUNHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
4.56
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
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 C22H27NO
MW 321.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.23

Activity Summary

Ki 2 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 6.93 6.93 118.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 6.66 6.66 221.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 118.0 nM 6.93 Affinity for rat Muscarinic acetylcholine receptor M3 15808475
Muscarinic acetylcholine receptor M2 Ki = 221.0 nM 6.66 Affinity for rat Muscarinic acetylcholine receptor M2 15808475

Literature References

PubMed DOI Target Context # Activities
15808475 10.1016/j.bmcl.2005.02.036 Muscarinic acetylcholine receptor M3 1
15808475 10.1016/j.bmcl.2005.02.036 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine