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Compound Detail

CHEMBL372326

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Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372326
Phase Preclinical
Structure Type MOL
InChI Key MSKFDCSXYJKRMY-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
4.80
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.80
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 C17H15Cl2FN2
MW 337.23
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.37

Activity Summary

Ki 6 meas. best 9.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.61 9.61 0.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.55 9.55 0.3 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.64 8.64 2.3 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.16 8.16 7.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.13 8.13 7.4 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.48 6.48 334.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.245 nM 9.61 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.28 nM 9.55 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 2.31 nM 8.64 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 6.99 nM 8.16 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 7.36 nM 8.13 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 334.0 nM 6.48 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849

Literature References

PubMed DOI Target Context # Activities
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha3/beta4 2
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