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Compound Detail

CHEMBL558910

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O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558910
Phase Preclinical
Structure Type MOL
InChI Key HGMITUYOCPPQLE-IBGZPJMESA-N
8
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.56
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.87
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 C21H23NO3
MW 337.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.20

Activity Summary

Ki 11 meas. best 10.52
IC50 3 meas. best 9.44
Kd 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 10.52 9.972 0.0 5
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 9.82 9.82 0.1 3
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 9.8 9.8 0.2 1
Muscarinic acetylcholine receptor M1
CHEMBL2672
 Ki 9.72 9.72 0.2 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Kd 9.7 9.7 0.2 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Kd 9.49 9.49 0.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 9.44 9.44 0.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 9.4 9.4 0.4 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 9.05 9.05 0.9 1
Rattus norvegicus
CHEMBL376
 Ki 8.08 8.08 8.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.03 nM 10.52 Ability to displace [3H](-)-quinuclidinyl benzilate(QNB) from M2 receptor in rat... 8464039
Muscarinic acetylcholine receptor M2 Ki = 0.03 nM 10.52 Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) recept... 1920350
Muscarinic acetylcholine receptor M2 Ki = 0.03 nM 10.52 Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of... -
Muscarinic acetylcholine receptor M1 Ki = 0.15 nM 9.82 Ability to displace [3H]pirenzepine (PZ) from M1 receptor in rat cortex homogena... 8464039
Muscarinic acetylcholine receptor M1 Ki = 0.15 nM 9.82 Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat... 1920350
Muscarinic acetylcholine receptor M1 Ki = 0.15 nM 9.82 Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homoge... -
Muscarinic acetylcholine receptor M3 Ki = 0.16 nM 9.8 Ability to displace [3H]N-methylscopolamine (NMS) from M3 receptor in rat submax... 8464039
Muscarinic acetylcholine receptor M1 Ki = 0.19 nM 9.72 Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of... 3385735
Muscarinic acetylcholine receptor M2 Kd = 0.2 nM 9.7 In vitro binding affinity towards Muscarinic acetylcholine receptor M2 using [3H... 7562924
Muscarinic acetylcholine receptor M2 Ki = 0.23 nM 9.64 Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of... 3385735
Muscarinic acetylcholine receptor M1 Kd = 0.32 nM 9.49 In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H... 7562924
Muscarinic acetylcholine receptor M1 IC50 = 0.36 nM 9.44 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M2 IC50 = 0.4 nM 9.4 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M3 IC50 = 0.9 nM 9.05 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M2 Ki = 2.2 nM 8.66 Evaluated for the inhibition of adenylate cyclase at M2 receptor in rat heart 3385735
Rattus norvegicus Ki = 8.4 nM 8.08 Evaluated for the phosphatidyl inositol turnover at Muscarinic acetylcholine rec... 3385735

Literature References

PubMed DOI Target Context # Activities
3385735 10.1021/jm00402a035 Muscarinic acetylcholine receptor M2 3
3385735 10.1021/jm00402a035 Muscarinic acetylcholine receptor M1 2
3385735 10.1021/jm00402a035 Muscarinic receptor M1 and M2 1
19653626 10.1021/jm900132z Mus musculus 1
19653626 10.1021/jm900132z Muscarinic acetylcholine receptor M3 1
19653626 10.1021/jm900132z Muscarinic acetylcholine receptor M2 1
19653626 10.1021/jm900132z Muscarinic acetylcholine receptor M1 1
7562924 10.1021/jm00020a004 Muscarinic acetylcholine receptor M4 1
7562924 10.1021/jm00020a004 Muscarinic acetylcholine receptor M2 1
7562924 10.1021/jm00020a004 Muscarinic acetylcholine receptor M1 1
- 10.1016/S0960-894X(97)00143-1 Muscarinic acetylcholine receptor M2 1
- 10.1016/S0960-894X(97)00143-1 Muscarinic acetylcholine receptor M1 1
8464039 10.1021/jm00059a009 Muscarinic acetylcholine receptor M1 1
3385735 10.1021/jm00402a035 Muscarinic acetylcholine receptors; M1 & M2 1
3385735 10.1021/jm00402a035 Rattus norvegicus 1
1920350 10.1021/jm00114a005 Muscarinic receptor M1 and M2 1
1920350 10.1021/jm00114a005 Muscarinic acetylcholine receptor M2 1
1920350 10.1021/jm00114a005 Muscarinic acetylcholine receptor M1 1
8464039 10.1021/jm00059a009 Muscarinic acetylcholine receptor M3 1
8464039 10.1021/jm00059a009 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine