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Compound Detail

CHEMBL111583

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C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111583
Phase Preclinical
Structure Type MOL
InChI Key KVDHVTQKKLVMJD-UHFFFAOYSA-O
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.09
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H23N2O2+
MW 299.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.47

Activity Summary

Ki 5 meas. best 8.19
EC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 8.19 8.19 6.4 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 8.14 8.14 7.2 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.55 6.55 280.0 1
Neuronal acetylcholine receptor subunit alpha-3
CHEMBL3068
 Ki 5.64 5.64 2300.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 Ki 5.52 5.52 3000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 6.4 nM 8.19 In vitro Binding affinity towards alpha-7 nAChR was determined 11212100
Serotonin 3 (5-HT3) receptor Ki = 7.2 nM 8.14 In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined 11212100
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 280.0 nM 6.55 Effective concentration that causes inhibition of alpha-7 nAChR, was determined.... 11212100
Neuronal acetylcholine receptor subunit alpha-3 Ki = 2300.0 nM 5.64 In vitro Binding affinity towards alpha-3 (PC12) nAChR was determined 11212100
Acetylcholine receptor; alpha1/beta1/delta/gamma Ki = 3000.0 nM 5.52 In vitro Binding affinity towards alpha-1-beta-1-gamma-delta nAChR was determine... 11212100
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7800.0 nM 5.11 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

Data from ChEMBL 36 via Core Engine