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Compound Detail

CHEMBL3603941

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C[C@@H](Oc1cccc(O)c1)[C@@H]1CCCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3603941
Phase Preclinical
Structure Type MOL
InChI Key YLGJLNIJMRIYHN-MFKMUULPSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
2.25
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.85
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 C13H19NO2
MW 221.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.51

Activity Summary

Ki 6 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.96 7.96 11.1 1
Unchecked
CHEMBL612545
 Ki 7.96 7.6 11.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.24 7.24 57.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.59 6.59 257.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 11.1 nM 7.96 Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes b... 26225816
Unchecked Ki = 11.0 nM 7.96 Displacement of [3H]epibatidine from rat cerebral cortex membrane alpha4beta2* n... 27810599
Neuronal acetylcholine receptor subunit alpha-7 Ki = 57.0 nM 7.24 Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus ... 26225816
Unchecked Ki = 57.0 nM 7.24 Displacement of [125I]alpha-bungarotoxin from rat hippocampus membrane alpha7* n... 27810599
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 257.0 nM 6.59 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... 26225816
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 257.0 nM 6.59 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... 27810599

Literature References

PubMed DOI Target Context # Activities
27810599 10.1016/j.ejmech.2016.10.048 Unchecked 4
26225816 10.1021/acs.jmedchem.5b00904 Neuronal acetylcholine receptor; alpha4/beta2 1
26225816 10.1021/acs.jmedchem.5b00904 Neuronal acetylcholine receptor subunit alpha-7 1
26225816 10.1021/acs.jmedchem.5b00904 Neuronal acetylcholine receptor; alpha3/beta4 1
27810599 10.1016/j.ejmech.2016.10.048 Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine