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Compound Detail

CHEMBL56682

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Fc1ccc(C2CC3CCC2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56682
Phase Preclinical
Structure Type MOL
InChI Key DCJIJGZSYBOUGL-UHFFFAOYSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

192.2
MW (Da)
1.83
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.69
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 C11H13FN2
MW 192.24
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.93

Activity Summary

Ki 14 meas. best 10.7
EC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.7 10.565 0.0 6
Unchecked
CHEMBL612545
 Ki 10.57 10.57 0.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 9.32 9.32 0.5 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.92 8.92 1.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 8.68 8.68 2.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 EC50 6.62 6.62 239.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 6.59 6.59 254.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 6.5 6.5 319.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.02 nM 10.7 Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine recep... 15317468
Unchecked Ki = 0.027 nM 10.57 Inhibition of [3H]epibatidine binding at the alpha beta nicotinic AChR in male r... 11708907
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.027 nM 10.57 Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor al... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.027 nM 10.57 Inhibition of [3H]epibatidine binding to alpha4-beta2 nACh receptor from rat mem... 15050621
Unchecked Ki = 0.027 nM 10.57 Inhibition of [3H]- epibatidine binding at the Nicotinic acetylcholine receptor ... 12361403
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.027 nM 10.57 Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex 17964169
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.02818 nM 10.55 In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... 12747776
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.037 nM 10.43 inhibition of [3H]nicotine binding to alpha4-beta2 nACh receptor from rat membra... 15050621
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 0.48 nM 9.32 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 1.2 nM 8.92 Binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2.1 nM 8.68 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha4/beta4 EC50 = 239.0 nM 6.62 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 254.0 nM 6.59 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 319.0 nM 6.5 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621

Literature References

PubMed DOI Target Context # Activities
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 5
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta4 3
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta4 3
17964169 10.1016/j.bmc.2007.10.027 Neuronal acetylcholine receptor; alpha4/beta2 1
11708907 10.1021/jm015561v Unchecked 1
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha4/beta4 1
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha3/beta4 1
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha4/beta2 1
15317468 10.1021/jm040078g Neuronal acetylcholine receptor; alpha4/beta2 1
12747776 10.1021/jm020859m Neuronal acetylcholine receptor; alpha4/beta2 1
12361403 10.1021/jm0202268 Unchecked 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta2 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta4 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta2 1
15050621 10.1016/j.bmcl.2004.02.007 Mus musculus 1
11405659 10.1021/jm0100178 Mus musculus 1
11405659 10.1021/jm0100178 Unchecked 1
11405659 10.1021/jm0100178 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine