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Compound Detail

CHEMBL230952

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C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230952
Phase Preclinical
Structure Type MOL
InChI Key RATRRVRGHOXNQU-USTOHRNASA-L
Parent Compound CHEMBL1182334
Active Moiety CHEMBL1182334
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

697.0
MW (Da)
6.81
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H56Br2N4O2
MW 856.79
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness 1.36

Activity Summary

Ki 8 meas. best 7.0
IC50 6 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.0 6.81 100.0 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.96 5.95 1100.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 4.82 4.81 15000.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 4.0 4.0 100000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 4.0 4.0 100000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 100.0 nM 7.0 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 100.0 nM 7.0 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 230.0 nM 6.64 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 251.19 nM 6.6 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1100.0 nM 5.96 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1148.15 nM 5.94 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
5-hydroxytryptamine receptor 3A Ki = 15000.0 nM 4.82 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A Ki = 15848.93 nM 4.8 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 100000.0 nM 4.0 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 100000.0 nM 4.0 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 17722904
5-hydroxytryptamine receptor 3A IC50 = 100000.0 nM 4.0 Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP ass... 17722904
5-hydroxytryptamine receptor 3A IC50 = 100000.0 nM 4.0 Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP ass... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 100000.0 nM 4.0 Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 100000.0 nM 4.0 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