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Compound Detail

CHEMBL108799

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O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108799
Phase Preclinical
Structure Type MOL
InChI Key VUADLQGWANQBFT-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
2.42
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.85
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 C16H18N2O2
MW 270.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.30

Activity Summary

Ki 3 meas. best 8.96
EC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 8.64 8.64 2.3 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.24 6.24 580.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 6.24 6.24 580.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 1.1 nM 8.96 In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined 11212100
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2.3 nM 8.64 In vitro Binding affinity towards alpha-7 nAChR was determined 11212100
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 580.0 nM 6.24 Effective concentration that causes inhibition of alpha-7 nAChR, was determined.... 11212100
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 580.0 nM 6.24 Partial agonist activity at rat alpha-7 nicotinic acetylcholine receptor express... 26087938
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2600.0 nM 5.58 In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 ... 11212100

Literature References

PubMed DOI Target Context # Activities
11212100 10.1016/s0960-894x(00)00670-3 Neuronal acetylcholine receptor subunit alpha-7 3
11212100 10.1016/s0960-894x(00)00670-3 Serotonin 3 (5-HT3) receptor 1
11212100 10.1016/s0960-894x(00)00670-3 Neuronal acetylcholine receptor; alpha4/beta2 1
11212100 10.1016/s0960-894x(00)00670-3 Neuronal acetylcholine receptor subunit alpha-3 1
11212100 10.1016/s0960-894x(00)00670-3 Acetylcholine receptor; alpha1/beta1/delta/gamma 1
26087938 10.1016/j.bmcl.2015.05.094 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine