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Compound Detail

CHEMBL242910

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N#Cc1cncc(N2CC3CC2CN3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242910
Phase Preclinical
Structure Type MOL
InChI Key CJRLDFQDWXLGLH-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
0.50
ALogP
4
HBA
1
HBD
52.0
PSA (Ų)
0.72
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 C11H12N4
MW 200.25
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.88

Activity Summary

EC50 8 meas. best 9.1
Ki 4 meas. best 10.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.57 9.675 0.0 4
Striatum
CHEMBL613663
 EC50 9.1 8.37 0.8 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.01 5.3125 977.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.02692 nM 10.57 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.027 nM 10.57 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Striatum EC50 = 0.7943 nM 9.1 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 0.8 nM 9.1 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.622 nM 8.79 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.7 nM 8.77 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Striatum EC50 = 22.91 nM 7.64 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 23.0 nM 7.64 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 977.24 nM 6.01 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 980.0 nM 6.01 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 24000.0 nM 4.62 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 24547.09 nM 4.61 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