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Compound Detail

CHEMBL320611

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CN1CC2CC1C[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320611
Phase Preclinical
Structure Type MOL
InChI Key WOMCGBFNBSIIEA-JITJBCMDSA-N
5
Targets
18
Activities
2
Assay Types
0
PK Parameters
4
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 14 meas. best 10.53
Kd 4 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 10.53 9.652 0.0 5
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 10.46 10.46 0.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 10.42 9.5267 0.0 3
Cavia porcellus
CHEMBL369
 Kd 10.39 10.3 0.0 3
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 10.27 9.22 0.1 3
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 10.01 9.1033 0.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 0.0297 nM 10.53 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Kd = 0.03467 nM 10.46 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor M1 Ki = 0.0383 nM 10.42 The compound was tested for binding activity against muscarinic acetylcholine re... 1956033
Cavia porcellus Kd = 0.04074 nM 10.39 Inhibition of methacholine induced tonic contraction of guinea pig ileum 1956033
Cavia porcellus Kd = 0.04169 nM 10.38 The compound was tested for inhibition against methacholine induced tonic contra... 1956033
Muscarinic acetylcholine receptor Ki = 0.054 nM 10.27 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Cavia porcellus Kd = 0.07413 nM 10.13 Inhibition against methacholine induced phasic contraction in guinea pig ileum 1956033
Muscarinic acetylcholine receptor M1 Ki = 0.0881 nM 10.06 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor M3 Ki = 0.0986 nM 10.01 The compound was tested for binding activity against muscarinic acetylcholine re... 1956033
Muscarinic acetylcholine receptor Ki = 0.118 nM 9.93 Inhibition of [3H]pirenzepine binding against muscarinic acetylcholine receptor ... 1956033
Muscarinic acetylcholine receptor Ki = 0.13 nM 9.89 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Ki = 0.196 nM 9.71 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat h... 1956033
Muscarinic acetylcholine receptor Ki = 0.279 nM 9.55 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor M3 Ki = 0.472 nM 9.33 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 6.36 nM 8.2 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor M1 Ki = 7.89 nM 8.1 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor M3 Ki = 10.7 nM 7.97 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 14.5 nM 7.84 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033

Literature References

PubMed DOI Target Context # Activities
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor 9
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M1 3
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M3 3
1956033 10.1021/jm00115a003 Cavia porcellus 3

Data from ChEMBL 36 via Core Engine