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Compound Detail

CHEMBL291961

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Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291961
Phase Preclinical
Structure Type MOL
InChI Key CCCKJPGFLXNAOM-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

284.8
MW (Da)
4.01
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClN2
MW 284.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.96

Activity Summary

Ki 8 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.68 10.545 0.0 2
Unchecked
CHEMBL612545
 Ki 10.68 10.68 0.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.43 10.43 0.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.91 9.91 0.1 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 9.33 9.33 0.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.94 8.94 1.1 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.021 nM 10.68 Inhibition of [3H]epibatidine binding at the alpha beta nicotinic AChR in male r... 11708907
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.021 nM 10.68 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15050621
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.037 nM 10.43 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.039 nM 10.41 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.122 nM 9.91 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 0.47 nM 9.33 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1.15 nM 8.94 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 24.0 nM 7.62 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849

Literature References

PubMed DOI Target Context # Activities
15050621 10.1016/j.bmcl.2004.02.007 Mus musculus 2
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha3/beta4 2
11708907 10.1021/jm015561v Unchecked 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha4/beta2 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha4/beta4 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha2/beta2 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha2/beta4 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine