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Compound Detail

CHEMBL110808

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

Basic Information

ChEMBL ID CHEMBL110808
Phase Preclinical
Structure Type MOL
InChI Key PCEDEEWEONTUHP-RRWXTXHCSA-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 8.39
Kd 4 meas. best 8.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 Kd 8.81 8.775 1.5 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.39 8.1333 4.1 3
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 8.32 8.295 4.8 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.32 8.32 4.8 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 7.95 7.95 11.2 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 7.72 7.72 19.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 1.549 nM 8.81 Inhibition against methacholine induced phasic contraction in guinea pig ileum 1956033
Cavia porcellus Kd = 1.82 nM 8.74 The compound was tested for inhibition against methacholine induced tonic contra... 1956033
Muscarinic acetylcholine receptor Ki = 4.07 nM 8.39 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Kd = 4.786 nM 8.32 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor M1 Ki = 4.75 nM 8.32 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Kd = 5.37 nM 8.27 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor Ki = 5.73 nM 8.24 Inhibition of [3H]pirenzepine binding against muscarinic acetylcholine receptor ... 1956033
Muscarinic acetylcholine receptor M3 Ki = 11.2 nM 7.95 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 16.9 nM 7.77 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat h... 1956033
Muscarinic acetylcholine receptor Ki = 19.1 nM 7.72 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