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Compound Detail

CHEMBL242864

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COc1cncc(N2CC3CC2CN3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242864
Phase Preclinical
Structure Type MOL
InChI Key WTIVOXCWVQKFER-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

205.3
MW (Da)
0.64
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15N3O
MW 205.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.53

Activity Summary

EC50 8 meas. best 7.7
Ki 4 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.92 9.595 0.1 4
Striatum
CHEMBL613663
 EC50 7.7 7.395 19.9 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.24 4.88 5700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.12 nM 9.92 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1259 nM 9.9 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.5248 nM 9.28 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.53 nM 9.28 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Striatum EC50 = 19.95 nM 7.7 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 20.0 nM 7.7 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 81.28 nM 7.09 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 81.0 nM 7.09 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 5754.4 nM 5.24 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 5700.0 nM 5.24 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 30199.52 nM 4.52 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 30000.0 nM 4.52 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