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Compound Detail

CHEMBL360881

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C#Cc1cncc(OC[C@@H]2CCCN2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360881
Phase Preclinical
Structure Type MOL
InChI Key ZDTSCWZPUHXKPB-LBPRGKRZSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

216.3
MW (Da)
1.54
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2O
MW 216.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.88

Activity Summary

Ki 6 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 Ki 8.6 6.9567 2.5 3
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 8.09 8.09 8.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.6 nM 8.8 Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... 15771418
Unchecked Ki = 2.5 nM 8.6 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... 15771418
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 8.2 nM 8.09 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha3... 15771418
Unchecked Ki = 710.0 nM 6.15 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15771418
Unchecked Ki = 750.0 nM 6.12 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... 15771418
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6800.0 nM 5.17 Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... 15771418

Literature References

PubMed DOI Target Context # Activities
15771418 10.1021/jm0492406 Unchecked 4
15771418 10.1021/jm0492406 Neuronal acetylcholine receptor; alpha3/beta2 1
15771418 10.1021/jm0492406 Neuronal acetylcholine receptor; alpha3/beta4 1
15771418 10.1021/jm0492406 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine