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Compound Detail

CHEMBL395323

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NC(=O)c1cncc(N2CC3CC2CN3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395323
Phase Preclinical
Structure Type MOL
InChI Key IYNBYHMSSSABOB-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

218.3
MW (Da)
-0.27
ALogP
4
HBA
2
HBD
71.2
PSA (Ų)
0.72
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 C11H14N4O
MW 218.26
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.77

Activity Summary

EC50 6 meas. best 7.52
Ki 4 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.08 8.35 0.8 4
Striatum
CHEMBL613663
 EC50 7.52 7.52 30.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.6 4.5725 25000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.8318 nM 9.08 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.83 nM 9.08 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 23.99 nM 7.62 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 24.0 nM 7.62 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Striatum EC50 = 30.2 nM 7.52 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 30.0 nM 7.52 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 25000.0 nM 4.6 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 25703.96 nM 4.59 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 28183.83 nM 4.55 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 28000.0 nM 4.55 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 2

Data from ChEMBL 36 via Core Engine