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Compound Detail

CHEMBL388046

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Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388046
Phase Preclinical
Structure Type MOL
InChI Key PYVYQZKNFYHFNG-XSHQRCBMSA-L
Parent Compound CHEMBL1185085
Active Moiety CHEMBL1185085
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

926.8
MW (Da)
9.59
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.15
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 C52H54Br4N4O2
MW 1086.65
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness 1.02

Activity Summary

Ki 6 meas. best 6.6
IC50 4 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.6 6.3925 251.2 4
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.24 5.22 5700.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.0 4.99 10000.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 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 = 251.19 nM 6.6 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 260.0 nM 6.58 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 630.96 nM 6.2 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 640.0 nM 6.19 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
5-hydroxytryptamine receptor 3A Ki = 5700.0 nM 5.24 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A Ki = 6309.57 nM 5.2 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 10000.0 nM 5.0 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 10471.29 nM 4.98 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
5-hydroxytryptamine receptor 3A IC50 = 30000.0 nM 4.52 Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP ass... 17722904
5-hydroxytryptamine receptor 3A IC50 = 31622.78 nM 4.5 Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP ass... 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