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Compound Detail

CHEMBL3356149

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COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356149
Phase Preclinical
Structure Type MOL
InChI Key NYGXGWNSUDZHOQ-SCNOPHJPSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.22
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27N3O
MW 301.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.05

Activity Summary

Ki 5 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.6 7.6 25.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.24 7.24 58.0 1
Unchecked
CHEMBL612545
 Ki 6.92 6.92 120.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.85 5.85 1400.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 25.0 nM 7.6 Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 58.0 nM 7.24 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competit... 25408831
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by competi... 25408831
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1400.0 nM 5.85 Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2500.0 nM 5.6 Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competit... 25408831

Literature References

PubMed DOI Target Context # Activities
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha4/beta2 8
25408831 10.1021/ml500129k Unchecked 4
25408831 10.1021/ml500129k Mus musculus 4
25408831 10.1021/ml500129k Acetylcholine receptor; alpha1/beta1/delta/gamma 2
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha2/beta2 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha2/beta4 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha3/beta2 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha3/beta4 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha4/beta4 1

Data from ChEMBL 36 via Core Engine