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Compound Detail

CHEMBL2332278

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[Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332278
Phase Preclinical
Structure Type MOL
InChI Key RIXYXNHMXROSFJ-UHFFFAOYSA-M
Parent Compound CHEMBL2365915
Active Moiety CHEMBL2365915
1
Targets
5
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
5.88
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN
MW 404.00
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.25

Activity Summary

IC50 3 meas. best 7.1
EC50 1 meas. best 5.05
Ki 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 7.1 6.5133 80.0 3
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.64 5.64 2300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 80.0 nM 7.1 Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibit... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 602.56 nM 6.22 Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO ... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 600.0 nM 6.22 Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO ... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2300.0 nM 5.64 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 9000.0 nM 5.05 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 23352509

Literature References

PubMed DOI Target Context # Activities
23352509 10.1016/j.bmcl.2012.12.054 Neuronal acetylcholine receptor; alpha3/beta4 10

Data from ChEMBL 36 via Core Engine