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Compound Detail

CHEMBL242487

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Oc1cc(N2CC3CC2CN3)cnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242487
Phase Preclinical
Structure Type MOL
InChI Key ATZCFKPMQXDUNL-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

225.7
MW (Da)
0.99
ALogP
4
HBA
2
HBD
48.4
PSA (Ų)
0.70
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 C10H12ClN3O
MW 225.68
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.23

Activity Summary

EC50 8 meas. best 8.42
Ki 4 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.77 9.2825 0.2 4
Striatum
CHEMBL613663
 EC50 8.42 7.8575 3.8 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.5 4.9775 3200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.17 nM 9.77 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1738 nM 9.76 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.585 nM 8.8 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.6 nM 8.8 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Striatum EC50 = 3.802 nM 8.42 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 3.8 nM 8.42 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 50.12 nM 7.3 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 51.0 nM 7.29 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 3200.0 nM 5.5 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 3235.94 nM 5.49 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 34673.69 nM 4.46 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 35000.0 nM 4.46 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
17585748 10.1021/jm070018l Brain 3
17585748 10.1021/jm070018l Plasma 3
17585748 10.1021/jm070018l Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine