Compound Detail

CHEMBL388049

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COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%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)cc1OC.[Cl-].[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388049
Phase	Preclinical
Structure Type	MOL
InChI Key	SSDBSZARTBSRRD-KTQKYGKGSA-L
Parent Compound	CHEMBL1185087
Active Moiety	CHEMBL1185087

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

889.1

MW (Da)

8.00

ALogP

HBA

HBD

72.9

PSA (Å²)

0.13

QED

Ro5 Violations

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	1.37

Activity Summary

IC50 6 meas. best 5.58

Ki 6 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	6.7	6.6425	199.5	4
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	5.58	5.58	2600.0	2
5-hydroxytryptamine receptor 3A CHEMBL1899	IC50	4.52	4.51	30000.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	IC50	4.5	4.25	31622.8	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 alpha7 nAChR in tsA201 cells co-expr...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	199.53	nM	6.7	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 human alpha-7 in tsA201 cells coexpr...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	270.0	nM	6.57	Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr...	17722904
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	2600.0	nM	5.58	Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3...	17722904
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	2630.27	nM	5.58	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
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
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	100000.0	nM	4.0	Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as...	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