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Compound Detail

CHEMBL244561

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C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244561
Phase Preclinical
Structure Type MOL
InChI Key FPNPHDMTUDVXEY-ITAXXUCMSA-M
Parent Compound CHEMBL1182549
Active Moiety CHEMBL1182549
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

627.9
MW (Da)
5.33
ALogP
5
HBA
0
HBD
28.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H47BrN4O2
MW 707.76
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 1.68

Activity Summary

IC50 6 meas. best 6.47
Ki 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.3 7.2275 50.1 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 6.47 6.47 338.8 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 4.72 4.71 19000.0 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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 50.12 nM 7.3 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 55.0 nM 7.26 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 human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 71.0 nM 7.15 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 340.0 nM 6.47 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 338.84 nM 6.47 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
5-hydroxytryptamine receptor 3A Ki = 19000.0 nM 4.72 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 17722904
5-hydroxytryptamine receptor 3A Ki = 19952.62 nM 4.7 Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells 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

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