Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL110339

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CC2CC1C[C@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110339
Phase Preclinical
Structure Type MOL
InChI Key WOMCGBFNBSIIEA-FBPXKMNZSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.02
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO2
MW 349.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.19

Activity Summary

Ki 7 meas. best 8.53
Kd 4 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 Kd 8.75 8.7333 1.8 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.53 8.53 2.9 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 8.44 8.44 3.6 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.38 8.0567 4.2 3
Unchecked
CHEMBL612545
 Ki 8.3 8.3 5.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 8.03 8.03 9.3 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 8.02 8.02 9.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 1.778 nM 8.75 Inhibition of methacholine induced tonic contraction of guinea pig ileum 1956033
Cavia porcellus Kd = 1.862 nM 8.73 Inhibition against methacholine induced phasic contraction in guinea pig ileum 1956033
Cavia porcellus Kd = 1.905 nM 8.72 The compound was tested for inhibition against methacholine induced tonic contra... 1956033
Muscarinic acetylcholine receptor M1 Ki = 2.94 nM 8.53 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Kd = 3.631 nM 8.44 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor Ki = 4.2 nM 8.38 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Unchecked Ki = 5.012 nM 8.3 Inhibition of [3H]NMS binding to muscarinic receptor in mouse N4TG1 neuroblastom... 19409797
Muscarinic acetylcholine receptor M3 Ki = 9.28 nM 8.03 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 9.64 nM 8.02 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor Ki = 12.7 nM 7.9 Inhibition of [3H]pirenzepine binding against muscarinic acetylcholine receptor ... 1956033
Muscarinic acetylcholine receptor Ki = 12.9 nM 7.89 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat h... 1956033

Literature References

PubMed DOI Target Context # Activities
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor 5
1956033 10.1021/jm00115a003 Cavia porcellus 3
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M1 1
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M3 1
19409797 10.1016/j.bmc.2009.04.001 Unchecked 1
19409797 10.1016/j.bmc.2009.04.001 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine