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Compound Detail

CHEMBL294757

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Cc1ccc(C2CCCN2C)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294757
Phase Preclinical
Structure Type MOL
InChI Key SWNIAVIKMKSDBJ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

176.3
MW (Da)
2.16
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.65
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 C11H16N2
MW 176.26
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.33

Activity Summary

Ki 4 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.74 8.74 1.8 2
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 8.74 8.74 1.8 1
Neuronal nicotinic acetylcholine receptor
CHEMBL3350222
 Ki 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor Ki = 1.8 nM 8.74 Binding affinity towards nicotinic acetylcholine receptor using [3H]nicotine as ... 12113825
Neuronal nicotinic acetylcholine receptor Ki = 1.8 nM 8.74 Binding affinity against Nicotinic acetylcholine receptor using [3H](-)-nicotine... 12270194
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.8 nM 8.74 Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic... 15925512
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.8 nM 8.74 Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 usi... 16039854

Literature References

PubMed DOI Target Context # Activities
12270194 10.1016/s0960-894x(02)00614-5 Mus musculus 2
12113825 10.1016/s0960-894x(02)00298-6 Neuronal acetylcholine receptor 1
12270194 10.1016/s0960-894x(02)00614-5 Neuronal nicotinic acetylcholine receptor 1
12270194 10.1016/s0960-894x(02)00614-5 Rattus norvegicus 1
15925512 10.1016/j.bmcl.2005.04.072 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