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Compound Detail

CHEMBL43191

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CC1OC2(CCNCC2)CC1=O

Basic Information

ChEMBL ID CHEMBL43191
Phase Preclinical
Structure Type MOL
InChI Key QXNKWZYBQYRHRI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

169.2
MW (Da)
0.49
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15NO2
MW 169.22
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 1.30

Activity Summary

Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.0 nM 8.3 Binding affinity against muscarinic acetylcholine receptor from rat brain crude ... 7739014

Literature References

PubMed DOI Target Context # Activities
7739014 10.1021/jm00009a016 Muscarinic acetylcholine receptor 1
7739014 10.1021/jm00009a016 Unchecked 1

Data from ChEMBL 36 via Core Engine