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Compound Detail

CHEMBL185667

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Clc1ccc(C2CC3CNC2C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185667
Phase Preclinical
Structure Type MOL
InChI Key ISACHQOCISQFPP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

208.7
MW (Da)
2.20
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.72
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 C11H13ClN2
MW 208.69
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.35

Activity Summary

Ki 8 meas. best 10.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.35 8.6433 0.0 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.11 9.11 0.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 8.63 8.63 2.4 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 8.41 6.67 3.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.045 nM 10.35 Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes 16934977
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.771 nM 9.11 Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK2... 16934977
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2.35 nM 8.63 Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in H... 16934977
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3.9 nM 8.41 Displacement of [125I-alpha]-Bungarotoxin from alpha-7 nAChR in rat hippocampal ... 16934977
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6.6 nM 8.18 Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-be... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 40.0 nM 7.4 Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes 16934977
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1600.0 nM 5.8 Inhibition of [3H]-BTX binding to Nicotinic acetylcholine receptor alpha-7 of ra... -
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1600.0 nM 5.8 Displacement of [125I-alpha]-Bungarotoxin from alpha-7 nAChR in rat hippocampal ... 16934977

Literature References

PubMed DOI Target Context # Activities
16934977 10.1016/j.bmcl.2006.08.049 Neuronal acetylcholine receptor; alpha4/beta2 3
16934977 10.1016/j.bmcl.2006.08.049 Unchecked 3
- 10.1016/j.bmcl.2004.08.026 Neuronal acetylcholine receptor; alpha4/beta2 2
16934977 10.1016/j.bmcl.2006.08.049 Neuronal acetylcholine receptor subunit alpha-7 2
- 10.1016/j.bmcl.2004.08.026 Neuronal acetylcholine receptor subunit alpha-7 1
16934977 10.1016/j.bmcl.2006.08.049 Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine