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Compound Detail

CHEMBL2332280

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C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332280
Phase Preclinical
Structure Type MOL
InChI Key MOCURCBRVYTAME-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
4.60
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.79
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 C20H23N
MW 277.41
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.36

Activity Summary

IC50 5 meas. best 7.12
Ki 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 7.12 7.12 75.9 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 7.0 6.6133 100.0 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.8 6.8 160.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 6.43 6.43 371.5 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 75.86 nM 7.12 Antagonist activity at rat muscarinic M1 receptor isolated from brain 23352509
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 100.0 nM 7.0 Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibit... 23352509
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 160.0 nM 6.8 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23886687
Muscarinic acetylcholine receptor M2 IC50 = 371.54 nM 6.43 Antagonist activity at rat muscarinic M2 receptor isolated from brain 23352509
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 380.19 nM 6.42 Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO ... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 380.0 nM 6.42 Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO ... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2200.0 nM 5.66 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 23352509

Literature References

PubMed DOI Target Context # Activities
23352509 10.1016/j.bmcl.2012.12.054 Neuronal acetylcholine receptor; alpha3/beta4 10
23886687 10.1016/j.bmcl.2013.06.094 Neuronal acetylcholine receptor; alpha4/beta2 6
23352509 10.1016/j.bmcl.2012.12.054 Muscarinic acetylcholine receptor M2 1
23352509 10.1016/j.bmcl.2012.12.054 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine