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Compound Detail

CHEMBL81878

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COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81878
Phase Preclinical
Structure Type MOL
InChI Key FXBXWJPMXQHOGD-WUKNDPDISA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
1.75
ALogP
4
HBA
0
HBD
34.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O2
MW 270.33
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 7.56
EC50 3 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.56 6.442 27.7 5
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 6.82 6.82 150.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.15 5.15 7121.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.12 5.12 7680.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 4.57 4.56 26700.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 27.7 nM 7.56 Muscarinic acetylcholine receptor binding assay was conducted using [3H]cis-meth... 9651157
Muscarinic acetylcholine receptor IC50 = 28.0 nM 7.55 Binding affinity towards muscarinic receptor using [3H]cis-methyldioxolane (CMD)... -
Muscarinic acetylcholine receptor M2 IC50 = 150.0 nM 6.82 In vitro Muscarinic acetylcholine receptor M2 binding was evaluated in rat brain... 10354408
Muscarinic acetylcholine receptor IC50 = 167.0 nM 6.78 Binding affinity against muscarinic receptor in rat brain membranes using oxotre... 9873644
Muscarinic acetylcholine receptor IC50 = 6927.0 nM 5.16 Binding affinity towards muscarinic receptor using [3H]quinuclidinyl benzilate (... -
Muscarinic acetylcholine receptor IC50 = 6920.0 nM 5.16 Muscarinic acetylcholine receptor binding assay was conducted using [3H]quinucli... 9651157
Muscarinic acetylcholine receptor M1 EC50 = 7121.0 nM 5.15 Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-... 10354408
Muscarinic acetylcholine receptor M1 IC50 = 7680.0 nM 5.12 Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylchol... 9651157
Muscarinic acetylcholine receptor M2 EC50 = 26700.0 nM 4.57 Compound was tested for its potency towards Muscarinic acetylcholine receptor M2... 10354408
Muscarinic acetylcholine receptor M2 EC50 = 28000.0 nM 4.55 Stimulation of cAMP in CHO cells expressing human m2 receptor 9873644
Muscarinic acetylcholine receptor M2 IC50 = 52000.0 nM 4.28 Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholi... 9651157

Literature References

PubMed DOI Target Context # Activities
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M1 4
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M2 4
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor M1 3
10354408 10.1021/jm9910019 Muscarinic acetylcholine receptor M2 3
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M4 3
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor 3
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M5 3
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M3 3
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor 3
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor M2 2
10354408 10.1021/jm9910019 Muscarinic acetylcholine receptor M1 2
9651157 10.1021/jm960683m Muscarinic acetylcholine receptors; M1 & M2 1
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M4 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M2 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M5 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M3 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M1 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptors; M1 & M2 1
10354408 10.1021/jm9910019 Unchecked 1

Data from ChEMBL 36 via Core Engine