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Compound Detail

CHEMBL326640

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

Basic Information

ChEMBL ID CHEMBL326640
Phase Preclinical
Structure Type MOL
InChI Key PCEDEEWEONTUHP-GQOXECLESA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.84
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.80
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 C22H25NO2
MW 335.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.10

Activity Summary

Ki 6 meas. best 8.91
Kd 4 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.91 8.91 1.2 1
Cavia porcellus
CHEMBL369
 Kd 8.76 8.745 1.7 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.72 8.5067 1.9 3
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 8.45 8.45 3.5 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 8.37 8.37 4.3 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 8.09 8.09 8.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.23 nM 8.91 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Cavia porcellus Kd = 1.738 nM 8.76 Inhibition against methacholine induced phasic contraction in guinea pig ileum 1956033
Cavia porcellus Kd = 1.862 nM 8.73 The compound was tested for inhibition against methacholine induced tonic contra... 1956033
Muscarinic acetylcholine receptor Ki = 1.89 nM 8.72 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Ki = 2.87 nM 8.54 Inhibition of [3H]pirenzepine binding against muscarinic acetylcholine receptor ... 1956033
Muscarinic acetylcholine receptor Kd = 3.548 nM 8.45 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor Kd = 3.548 nM 8.45 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor M3 Ki = 4.3 nM 8.37 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 5.49 nM 8.26 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat h... 1956033
Muscarinic acetylcholine receptor Ki = 8.21 nM 8.09 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 6
1956033 10.1021/jm00115a003 Cavia porcellus 2
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M1 1
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine