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Compound Detail

CHEMBL3084650

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

Basic Information

ChEMBL ID CHEMBL3084650
Phase Preclinical
Structure Type MOL
InChI Key IECFFSCULPEXHT-FJPGZJACSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.76
ALogP
2
HBA
0
HBD
27.0
PSA (Ų)
0.81
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 C23H26N2
MW 330.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.14

Activity Summary

Kd 4 meas. best 10.8
Ki 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 10.8 10.8 0.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 10.2 9.85 0.1 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 10.0 10.0 0.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.8 9.8 0.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.5 9.5 0.3 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Kd = 0.01585 nM 10.8 Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M3 Kd = 0.0631 nM 10.2 Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M1 Ki = 0.1 nM 10.0 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto... 19616944
Muscarinic acetylcholine receptor M3 Ki = 0.1585 nM 9.8 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 19616944
Muscarinic acetylcholine receptor M2 Kd = 0.3162 nM 9.5 Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M3 Kd = 0.3162 nM 9.5 Antagonist activity against human M3 receptor expressed in CHO cells assessed as... 19630384
Muscarinic acetylcholine receptor M2 Ki = 0.5012 nM 9.3 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto... 19616944

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 2
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