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Compound Detail

CHEMBL389120

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COc1ccc(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(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389120
Phase Preclinical
Structure Type MOL
InChI Key MMIPHEFKLSFNNB-MWGLOKQDSA-L
Parent Compound CHEMBL1185099
Active Moiety CHEMBL1185099
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

889.1
MW (Da)
8.10
ALogP
8
HBA
0
HBD
61.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C56H64Cl2N4O6
MW 960.06
Aromatic Rings 4
Heavy Atoms 66
NP-Likeness 1.00

Activity Summary

Ki 6 meas. best 7.23
IC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.23 7.055 59.0 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.89 5.885 1300.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 4.6 4.575 25118.9 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 = 59.0 nM 7.23 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 63.1 nM 7.2 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 125.89 nM 6.9 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 130.0 nM 6.89 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1300.0 nM 5.89 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1318.26 nM 5.88 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
5-hydroxytryptamine receptor 3A Ki = 25118.86 nM 4.6 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A Ki = 28000.0 nM 4.55 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 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