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Compound Detail

CHEMBL3084662

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CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084662
Phase Preclinical
Structure Type MOL
InChI Key LAOBIJDCKIAALB-ZHPFXUNLSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
4.19
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
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 C22H27NO
MW 321.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.14

Activity Summary

Kd 4 meas. best 9.1
Ki 3 meas. best 9.3
IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.3 9.3 0.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 9.1 9.1 0.8 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.7 8.7 2.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 8.6 8.6 2.5 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.4 8.4 4.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.2 8.2 6.3 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 6.01 6.01 973.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 0.5012 nM 9.3 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto... 19616944
Muscarinic acetylcholine receptor M1 Kd = 0.7943 nM 9.1 Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M3 Ki = 1.995 nM 8.7 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 19616944
Muscarinic acetylcholine receptor M3 Kd = 2.512 nM 8.6 Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M3 Kd = 2.512 nM 8.6 Antagonist activity against human M3 receptor expressed in CHO cells assessed as... 19630384
Muscarinic acetylcholine receptor M2 Kd = 3.981 nM 8.4 Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M2 Ki = 6.31 nM 8.2 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto... 19616944
Muscarinic acetylcholine receptor M3 IC50 = 973.0 nM 6.01 Antagonist activity against human M3 receptor expressed in CHO cells assessed as... 19630384

Literature References

PubMed DOI Target Context # Activities
19616944 10.1016/j.bmcl.2009.07.006 Muscarinic acetylcholine receptor M1 4
19616944 10.1016/j.bmcl.2009.07.006 Muscarinic acetylcholine receptor M2 4
19616944 10.1016/j.bmcl.2009.07.006 Muscarinic acetylcholine receptor M3 4
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M3 3
19616944 10.1016/j.bmcl.2009.07.006 Mus musculus 1
19630384 10.1021/jm900736e Mus musculus 1

Data from ChEMBL 36 via Core Engine