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Compound Detail

CHEMBL388048

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OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388048
Phase Preclinical
Structure Type MOL
InChI Key VVWIDIIMLHNFOH-SBUQLOQDSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

586.8
MW (Da)
4.54
ALogP
6
HBA
1
HBD
42.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H42N4O2
MW 586.78
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 2.27

Activity Summary

Ki 8 meas. best 5.92
IC50 6 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.92 5.8475 1200.0 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.82 5.82 1500.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.72 5.71 1900.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 5.6 5.6 2500.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 4.8 4.8 15848.9 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.52 4.51 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1200.0 nM 5.92 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1258.93 nM 5.9 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1500.0 nM 5.82 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1513.56 nM 5.82 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1584.89 nM 5.8 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1700.0 nM 5.77 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
5-hydroxytryptamine receptor 3A Ki = 1900.0 nM 5.72 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A Ki = 1995.26 nM 5.7 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A IC50 = 2500.0 nM 5.6 Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP ass... 17722904
5-hydroxytryptamine receptor 3A IC50 = 2511.89 nM 5.6 Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP ass... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 16000.0 nM 4.8 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 15848.93 nM 4.8 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 30000.0 nM 4.52 Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 31622.78 nM 4.5 Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK... 17722904

Literature References

PubMed DOI Target Context # Activities
17722904 10.1021/jm070574f Neuronal acetylcholine receptor subunit alpha-7 6
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha3/beta4 4
17722904 10.1021/jm070574f 5-hydroxytryptamine receptor 3A 4
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta2 2
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta4 2
17722904 10.1021/jm070574f Unchecked 2
17722904 10.1021/jm070574f Glycine receptor subunit alpha-1 2

Data from ChEMBL 36 via Core Engine