Compound Detail

CHEMBL231056

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C1=CC([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(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL231056
Phase	Preclinical
Structure Type	MOL
InChI Key	MBYMMLFMGIPHJE-CGYIOGRBSA-L
Parent Compound	CHEMBL1182338
Active Moiety	CHEMBL1182338

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

749.1

MW (Da)

7.88

ALogP

HBA

HBD

24.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H60Br2N4O2
MW	908.86
Aromatic Rings	2
Heavy Atoms	56
NP-Likeness	1.22

Activity Summary

Ki 34 meas. best 6.5

IC50 16 meas. best 5.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.5	6.0442	316.2	24
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	6.23	6.1367	590.0	6
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	5.6	5.585	2511.9	2
Unchecked CHEMBL612545	IC50	5.54	5.4338	2884.0	8
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	5.53	5.5225	2951.2	4
5-hydroxytryptamine receptor 3A CHEMBL1899	IC50	5.4	5.38	3981.1	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	IC50	4.52	4.51	30000.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	Ki	4.52	4.51	30000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	320.0	nM	6.5	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H...	17722904
Unchecked	Ki	=	316.23	nM	6.5	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H...	17722904
Unchecked	Ki	=	400.0	nM	6.4	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S148A mutant /...	17722904
Unchecked	Ki	=	398.11	nM	6.4	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S148A mutant /...	17722904
Unchecked	Ki	=	549.54	nM	6.26	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5...	17722904
Unchecked	Ki	=	550.0	nM	6.26	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5...	17722904
Unchecked	Ki	=	562.34	nM	6.25	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT...	17722904
Unchecked	Ki	=	560.0	nM	6.25	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	590.0	nM	6.23	Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	630.96	nM	6.2	Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr...	17722904
Unchecked	Ki	=	660.69	nM	6.18	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /...	17722904
Unchecked	Ki	=	660.0	nM	6.18	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /...	17722904
Unchecked	Ki	=	724.44	nM	6.14	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR N107A mutant/5...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	720.0	nM	6.14	Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr...	17722904
Unchecked	Ki	=	724.0	nM	6.14	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR N107A mutant/5...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	794.33	nM	6.1	Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	840.0	nM	6.08	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	851.14	nM	6.07	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201...	17722904
Unchecked	Ki	=	1096.48	nM	5.96	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5...	17722904
Unchecked	Ki	=	1100.0	nM	5.96	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5...	17722904

Literature References

PubMed	DOI	Target Context	# Activities
17722904	10.1021/jm070574f	Unchecked	40
17722904	10.1021/jm070574f	Neuronal acetylcholine receptor subunit alpha-7	10
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	Glycine receptor subunit alpha-1	2

Data from ChEMBL 36 via Core Engine