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Compound Detail

CHEMBL2179546

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O=C(c1ccc(Br)o1)N1CC2CNCC(C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179546
Phase Preclinical
Structure Type MOL
InChI Key NEWJHZNVOKNDPN-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.2
MW (Da)
1.72
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15BrN2O2
MW 299.17
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.32

Activity Summary

Ki 5 meas. best 7.58
EC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.58 7.58 26.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL307
 Ki 7.39 7.39 41.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL1882
 Ki 7.29 7.29 51.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.0 7.0 100.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.19 5.19 6500.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.08 5.08 8300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 26.0 nM 7.58 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor subunit alpha-4 Ki = 41.0 nM 7.39 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor subunit alpha-4 Ki = 51.0 nM 7.29 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 100.0 nM 7.0 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6500.0 nM 5.19 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 8300.0 nM 5.08 Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 30000.0 nM 4.52 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665

Literature References

PubMed DOI Target Context # Activities
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 4
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha3/beta4 3
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine