Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL415570

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415570
Phase Preclinical
Structure Type MOL
InChI Key JKQCYYLFNPUCJQ-WZHDNETFSA-L
Parent Compound CHEMBL1185453
Active Moiety CHEMBL1185453
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

859.0
MW (Da)
7.78
ALogP
8
HBA
1
HBD
122.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H54Br2N6O6
MW 1018.85
Aromatic Rings 4
Heavy Atoms 64
NP-Likeness 1.22

Activity Summary

Ki 6 meas. best 7.01
IC50 4 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.01 6.9675 98.0 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.61 5.605 2454.7 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 4.52 4.51 30000.0 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 = 98.0 nM 7.01 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 100.0 nM 7.0 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 110.0 nM 6.96 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 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 IC50 = 2454.71 nM 5.61 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 2500.0 nM 5.6 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
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