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Compound Detail

CHEMBL190295

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CN1CCCC1c1ccc(CCc2ccccc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190295
Phase Preclinical
Structure Type MOL
InChI Key YJFYNYHEHYBROJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
3.63
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.84
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 C18H22N2
MW 266.39
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.14

Activity Summary

Ki 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.82 7.4467 15.0 3
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.4 6.4 400.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 6.31 6.31 490.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.92 5.92 1200.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 5.7 5.7 2000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.0 nM 7.82 Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic... 15925512
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.0 nM 7.82 Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 usi... 16039854
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 200.0 nM 6.7 Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... 15925512
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 400.0 nM 6.4 Binding affinity for rat Nicotinic acetylcholine receptor alpha4-beta4 15925512
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 490.0 nM 6.31 Binding affinity for rat Nicotinic acetylcholine receptor alpha2-beta2 15925512
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 1200.0 nM 5.92 Binding affinity for rat Nicotinic acetylcholine receptor alpha2-beta4 15925512
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 2000.0 nM 5.7 Binding affinity for rat Nicotinic acetylcholine receptor alpha3-beta2 15925512
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 4600.0 nM 5.34 Binding affinity for rat Nicotinic acetylcholine receptor alpha3-beta4 15925512

Literature References

PubMed DOI Target Context # Activities
15925512 10.1016/j.bmcl.2005.04.072 Mus musculus 3
15925512 10.1016/j.bmcl.2005.04.072 Neuronal acetylcholine receptor; alpha4/beta2 2
15925512 10.1016/j.bmcl.2005.04.072 Neuronal acetylcholine receptor; alpha2/beta2 1
15925512 10.1016/j.bmcl.2005.04.072 Neuronal acetylcholine receptor; alpha2/beta4 1
15925512 10.1016/j.bmcl.2005.04.072 Neuronal acetylcholine receptor; alpha3/beta2 1
15925512 10.1016/j.bmcl.2005.04.072 Neuronal acetylcholine receptor; alpha3/beta4 1
15925512 10.1016/j.bmcl.2005.04.072 Neuronal acetylcholine receptor; alpha4/beta4 1
16039854 10.1016/j.bmcl.2005.06.053 Neuronal acetylcholine receptor; alpha4/beta2 1
16765047 10.1016/j.bmcl.2006.05.080 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine