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Compound Detail

CHEMBL198228

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CN1C2CCC1C(c1cnc(Cl)c(-c3ccccc3)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198228
Phase Preclinical
Structure Type MOL
InChI Key IZAPZXWJLZOIJO-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.8
MW (Da)
4.35
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.77
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 C18H19ClN2
MW 298.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.38

Activity Summary

Ki 6 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.49 10.49 0.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.28 10.28 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.8 9.8 0.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 9.62 9.62 0.2 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.8 8.8 1.6 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.81 7.81 15.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.032 nM 10.49 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.053 nM 10.28 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.158 nM 9.8 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 0.24 nM 9.62 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1.57 nM 8.8 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 15.4 nM 7.81 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