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Compound Detail

CHEMBL262769

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c1cncc(OC[C@H]2CCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262769
Phase Preclinical
Structure Type MOL
InChI Key XKFMBGWHHBCWCD-MRVPVSSYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

164.2
MW (Da)
0.82
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12N2O
MW 164.21
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.49

Activity Summary

EC50 5 meas. best 6.4
Ki 4 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 10.3 10.3 0.1 2
Acetylcholine receptor subunit alpha
CHEMBL3097
 Ki 6.42 6.42 384.0 1
K177 cell line
CHEMBL614687
 EC50 6.4 6.4 400.0 2
Neuronal acetylcholine receptor subunit alpha-3
CHEMBL3068
 EC50 5.96 5.96 1100.0 1
IMR-32
CHEMBL614585
 EC50 5.96 5.96 1100.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.89 5.89 1275.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor Ki = 0.05 nM 10.3 Binding affinity against Nicotinic Acetylcholine Receptor was determined by meas... 8632405
Neuronal acetylcholine receptor Ki = 0.05 nM 10.3 Compound was evaluated for its ability to displace [3H]-cytisine binding from hi... 9484491
Acetylcholine receptor subunit alpha Ki = 384.0 nM 6.42 Compound was evaluated for its ability to displace [125 I]alpha-bungarotoxin (al... 9484491
K177 cell line EC50 = 400.0 nM 6.4 Ability to stimulate Rb+ efflux from human K177 cell preparations containing hum... 8632405
K177 cell line EC50 = 400.0 nM 6.4 Compound was evaluated for functional activation to [86Rb+] efflux from human K1... 9484491
IMR-32 EC50 = 1100.0 nM 5.96 Ability to stimulate Rb+ efflux from human IMR-32 cell preparations containing h... 8632405
Neuronal acetylcholine receptor subunit alpha-3 EC50 = 1100.0 nM 5.96 Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cell... 9484491
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1275.0 nM 5.89 Compound was evaluated for its ability to displace [125I]alpha-bungarotoxin (alp... 9484491
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 36000.0 nM 4.44 Compound was evaluated for functional activation from channel currents at human ... 9484491

Literature References

PubMed DOI Target Context # Activities
8632405 10.1021/jm9506884 K177 cell line 2
8632405 10.1021/jm9506884 IMR-32 2
9484491 10.1021/jm9706224 Neuronal acetylcholine receptor subunit alpha-3 2
9484491 10.1021/jm9706224 Neuronal acetylcholine receptor subunit alpha-7 2
8632405 10.1021/jm9506884 Neuronal acetylcholine receptor 1
9484491 10.1021/jm9706224 Neuronal acetylcholine receptor 1
9484491 10.1021/jm9706224 Mus musculus 1
9484491 10.1021/jm9706224 Acetylcholine receptor subunit alpha 1
9484491 10.1021/jm9706224 K177 cell line 1

Data from ChEMBL 36 via Core Engine