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Compound Detail

CHEMBL185612

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Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185612
Phase Preclinical
Structure Type MOL
InChI Key UQPRWQKVHVBIQE-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

302.8
MW (Da)
4.15
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 C17H16ClFN2
MW 302.78
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.50

Activity Summary

Ki 7 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.4 10.305 0.0 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.19 10.19 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.47 9.47 0.3 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.4 8.4 4.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.38 8.38 4.1 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.59 6.59 256.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.04 nM 10.4 Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine recep... 15317468
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.062 nM 10.21 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.064 nM 10.19 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.339 nM 9.47 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3.99 nM 8.4 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 4.12 nM 8.38 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 256.0 nM 6.59 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849

Literature References

PubMed DOI Target Context # Activities
15317468 10.1021/jm040078g Mus musculus 7
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha3/beta4 2
15317468 10.1021/jm040078g 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