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Compound Detail

CHEMBL436827

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Oc1cncc(N2CC3CC2CN3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436827
Phase Preclinical
Structure Type MOL
InChI Key FQXZEMJVGYXBEY-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

191.2
MW (Da)
0.34
ALogP
4
HBA
2
HBD
48.4
PSA (Ų)
0.67
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 C10H13N3O
MW 191.23
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.02

Activity Summary

EC50 6 meas. best 8.24
Ki 4 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.46 9.425 0.0 4
Striatum
CHEMBL613663
 EC50 8.24 7.9075 5.7 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.58 5.58 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.035 nM 10.46 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.03548 nM 10.45 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4.0 nM 8.4 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4.074 nM 8.39 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Striatum EC50 = 5.754 nM 8.24 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 5.7 nM 8.24 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 25.12 nM 7.6 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 28.0 nM 7.55 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 2630.27 nM 5.58 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 2600.0 nM 5.58 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748

Literature References

PubMed DOI Target Context # Activities
17585748 10.1021/jm070018l Neuronal acetylcholine receptor; alpha4/beta2 8
17585748 10.1021/jm070018l Striatum 4

Data from ChEMBL 36 via Core Engine