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Compound Detail

CHEMBL245243

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Clc1ccc(N2CC3CC2CN3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245243
Phase Preclinical
Structure Type MOL
InChI Key BQVKPWLMKZFHIT-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

209.7
MW (Da)
1.29
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.71
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 C10H12ClN3
MW 209.68
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.89

Activity Summary

EC50 8 meas. best 8.6
Ki 6 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.74 10.74 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.74 10.442 0.0 5
Striatum
CHEMBL613663
 EC50 8.6 8.44 2.5 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.85 6.5975 140.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.0182 nM 10.74 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.018 nM 10.74 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.018 nM 10.74 Displacement of [3H]cytosine form alpha4beta2 nAChR in rat striatum 18938077
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.018 nM 10.74 Agonist activity at alpha4beta2 nAChR (unknown origin) 29751234
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1 nM 10.0 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1023 nM 9.99 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Striatum EC50 = 2.512 nM 8.6 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 2.5 nM 8.6 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 5.248 nM 8.28 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 5.3 nM 8.28 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 140.0 nM 6.85 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 144.54 nM 6.84 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 446.68 nM 6.35 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 450.0 nM 6.35 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 Mus musculus 4
17585748 10.1021/jm070018l Rattus norvegicus 3
18938077 10.1016/j.bmcl.2008.10.002 Neuronal acetylcholine receptor; alpha4/beta2 1
29751234 10.1016/j.ejmech.2018.04.026 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine