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Compound Detail

CHEMBL322582

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CC(C(=O)O[C@H]1CC2CC(C1)N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322582
Phase Preclinical
Structure Type MOL
InChI Key GZXQKCMKEJCSMK-YTZIBCIGSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
5.59
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31NO2
MW 425.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.15

Activity Summary

Ki 6 meas. best 8.03
Kd 5 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 Kd 8.25 8.185 5.6 4
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 8.04 8.04 9.1 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.03 7.8667 9.3 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.96 7.96 10.9 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 7.9 7.9 12.5 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 7.89 7.89 12.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 5.623 nM 8.25 The compound was tested for inhibition against methacholine induced tonic contra... 1956033
Cavia porcellus Kd = 5.623 nM 8.25 The compound was tested for inhibition against tonic contraction in guinea pig i... 1956033
Cavia porcellus Kd = 6.166 nM 8.21 Inhibition against methacholine induced phasic contraction in guinea pig ileum 1956033
Muscarinic acetylcholine receptor Kd = 9.12 nM 8.04 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Cavia porcellus Kd = 9.333 nM 8.03 Inhibition of methacholine induced tonic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor Ki = 9.28 nM 8.03 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat h... 1956033
Muscarinic acetylcholine receptor Ki = 9.53 nM 8.02 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor M1 Ki = 10.9 nM 7.96 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor M3 Ki = 12.5 nM 7.9 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 12.8 nM 7.89 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor Ki = 27.9 nM 7.55 Inhibition of [3H]pirenzepine binding against muscarinic acetylcholine receptor ... 1956033

Literature References

PubMed DOI Target Context # Activities
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor 5
1956033 10.1021/jm00115a003 Cavia porcellus 4
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