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Compound Detail

CHEMBL396705

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C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396705
Phase Preclinical
Structure Type MOL
InChI Key RYIMMAUZEHWVRP-JJDXUFKPSA-L
Parent Compound CHEMBL1185187
Active Moiety CHEMBL1185187
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

769.0
MW (Da)
8.06
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 C52H56Br2N4O2
MW 928.85
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness 1.12

Activity Summary

Ki 6 meas. best 6.7
IC50 4 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.7 6.65 199.5 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.35 5.35 4466.8 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 4.0 4.0 100000.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 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 = 200.0 nM 6.7 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 199.53 nM 6.7 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 250.0 nM 6.6 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 IC50 = 4500.0 nM 5.35 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 4466.84 nM 5.35 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 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
5-hydroxytryptamine receptor 3A Ki = 100000.0 nM 4.0 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A Ki = 100000.0 nM 4.0 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 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