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Compound Detail

CHEMBL415569

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OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415569
Phase Preclinical
Structure Type MOL
InChI Key HIKALAMHAXPLDW-RCCNGQCQSA-L
Parent Compound CHEMBL1185452
Active Moiety CHEMBL1185452
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

749.1
MW (Da)
7.78
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H60Br2N4O2
MW 908.86
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness 1.66

Activity Summary

Ki 8 meas. best 6.64
IC50 6 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.64 6.545 230.0 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.64 5.635 2300.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 4.52 4.51 30000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 4.52 4.51 30000.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 4.4 4.4 39810.7 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 = 230.0 nM 6.64 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 251.19 nM 6.6 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 316.23 nM 6.5 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 360.0 nM 6.44 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 2300.0 nM 5.64 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 2344.23 nM 5.63 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 30000.0 nM 4.52 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 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
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 31622.78 nM 4.5 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 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
5-hydroxytryptamine receptor 3A Ki = 40000.0 nM 4.4 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A Ki = 39810.72 nM 4.4 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 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