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Compound Detail

CHEMBL395804

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Fc1ccc(N2CC3CC2CN3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395804
Phase Preclinical
Structure Type MOL
InChI Key ONPXTLLWQNBLPG-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
0.77
ALogP
3
HBA
1
HBD
28.2
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 C10H12FN3
MW 193.22
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.80

Activity Summary

EC50 8 meas. best 8.8
Ki 4 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.55 10.18 0.0 4
Striatum
CHEMBL613663
 EC50 8.8 7.735 1.6 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 8.79 6.6125 1.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.02818 nM 10.55 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.028 nM 10.55 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1413 nM 9.85 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
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
Striatum EC50 = 1.6 nM 8.8 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1.622 nM 8.79 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Striatum EC50 = 19.05 nM 7.72 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 19.0 nM 7.72 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 160.0 nM 6.8 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Striatum EC50 = 199.53 nM 6.7 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 3715.35 nM 5.43 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 3700.0 nM 5.43 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