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Compound Detail

CHEMBL140993

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CC(C)N1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140993
Phase Preclinical
Structure Type MOL
InChI Key XUTPUHGGIGOSKG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.34
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.84
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 C22H27NO3
MW 353.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.51

Activity Summary

Ki 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.06 8.06 8.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 8.72 nM 8.06 In vitro for binding affinity for muscarinic acetylcholine receptors in homogeni... 11087580

Literature References

PubMed DOI Target Context # Activities
11087580 10.1021/jm000305o Muscarinic acetylcholine receptor 1
11087580 10.1021/jm000305o No relevant target 1

Data from ChEMBL 36 via Core Engine