Compound Detail

CHEMBL395727

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C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL395727
Phase	Preclinical
Structure Type	MOL
InChI Key	VJSCAPXAYUYCDD-MBOLQDAKSA-L
Parent Compound	CHEMBL1185177
Active Moiety	CHEMBL1185177

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

616.9

MW (Da)

4.92

ALogP

HBA

HBD

24.9

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C40H48I2N4O2
MW	870.66
Aromatic Rings	2
Heavy Atoms	46
NP-Likeness	1.68

Activity Summary

Ki 34 meas. best 6.7

IC50 16 meas. best 5.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	6.7	6.56	199.5	6
Unchecked CHEMBL612545	Ki	6.6	6.2788	250.0	24
Unchecked CHEMBL612545	IC50	5.89	5.5525	1300.0	8
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	5.83	5.8225	1479.1	4
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	5.0	4.98	10000.0	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
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
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	=	210.0	nM	6.68	Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr...	17722904
Unchecked	Ki	=	250.0	nM	6.6	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H...	17722904
Unchecked	Ki	=	251.19	nM	6.6	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H...	17722904
Unchecked	Ki	=	295.12	nM	6.53	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT...	17722904
Unchecked	Ki	=	300.0	nM	6.52	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	300.0	nM	6.52	Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr...	17722904
Unchecked	Ki	=	309.03	nM	6.51	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5...	17722904
Unchecked	Ki	=	310.0	nM	6.51	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	316.23	nM	6.5	Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr...	17722904
Unchecked	Ki	=	331.13	nM	6.48	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR N107A mutant/5...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	330.0	nM	6.48	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201...	17722904
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	331.13	nM	6.48	Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201...	17722904
Unchecked	Ki	=	330.0	nM	6.48	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR N107A mutant/5...	17722904
Unchecked	Ki	=	390.0	nM	6.41	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y195F mutant/5...	17722904
Unchecked	Ki	=	389.05	nM	6.41	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y195F mutant/5...	17722904
Unchecked	Ki	=	426.58	nM	6.37	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /...	17722904
Unchecked	Ki	=	430.0	nM	6.37	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /...	17722904
Unchecked	Ki	=	500.0	nM	6.3	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5...	17722904
Unchecked	Ki	=	501.19	nM	6.3	Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A 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