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Compound Detail

CHEMBL405936

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COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405936
Phase Preclinical
Structure Type MOL
InChI Key UGVZQONVYMSONW-YPJJGMIRSA-O
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

609.7
MW (Da)
6.70
ALogP
7
HBA
2
HBD
80.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H41N2O6+
MW 609.74
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 1.89

Activity Summary

IC50 9 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 IC50 6.64 6.13 230.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 6.14 5.765 730.0 2
Unchecked
CHEMBL612545
 IC50 5.66 5.52 2200.0 2
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL2109230
 IC50 5.64 5.52 2300.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta2 IC50 = 230.0 nM 6.64 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2 16033252
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 730.0 nM 6.14 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4 16033252
Unchecked IC50 = 2200.0 nM 5.66 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4 e... 16033252
Neuronal acetylcholine receptor; alpha2/beta4 IC50 = 2300.0 nM 5.64 Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4 16033252
Neuronal acetylcholine receptor; alpha3/beta2 IC50 = 2400.0 nM 5.62 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2 e... 16033252
Neuronal acetylcholine receptor; alpha2/beta4 IC50 = 4000.0 nM 5.4 Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4 16033252
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 4100.0 nM 5.39 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4 16033252
Unchecked IC50 = 4200.0 nM 5.38 Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4 e... 16033252
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 14700.0 nM 4.83 Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7 16033252

Literature References

PubMed DOI Target Context # Activities
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha4/beta4 3
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha3/beta2 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha3/beta4 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor subunit alpha-7 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha4/beta2 2
16033252 10.1021/jm040219e Unchecked 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha2/beta4 2

Data from ChEMBL 36 via Core Engine