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Compound Detail

CHEMBL70050

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CN1CCCC1c1ccc(Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70050
Phase Preclinical
Structure Type MOL
InChI Key SVVOLGNZRGLPIU-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

196.7
MW (Da)
2.50
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.64
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 C10H13ClN2
MW 196.68
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.45

Activity Summary

Ki 3 meas. best 9.22
IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.22 9.2133 0.6 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.6 nM 9.22 Affinity at alpha4-beta2 nACh receptors in rat brain (minus cerebellum) homogena... 12639569
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.6 nM 9.22 Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 usi... 16039854
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.63 nM 9.2 Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alph... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 1.9 nM 8.72 Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR. 10377228

Literature References

PubMed DOI Target Context # Activities
10377228 10.1021/jm980721x Neuronal acetylcholine receptor; alpha4/beta2 1
11405659 10.1021/jm0100178 Neuronal acetylcholine receptor; alpha4/beta2 1
12639569 10.1016/s0960-894x(02)01031-4 Neuronal acetylcholine receptor; alpha4/beta2 1
16039854 10.1016/j.bmcl.2005.06.053 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine