Compound Detail

CHEMBL1836968

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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836968
Phase	Preclinical
Structure Type	BOTH
InChI Key	XLQOVPAFVSHLGV-VFWMWCIBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1570.8

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C59H95N25O18S4
MW	1570.83

Activity Summary

IC50 7 meas. best 8.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462	IC50	8.34	6.715	4.5	2
Unchecked CHEMBL612545	IC50	7.4	7.395	40.0	2
Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238	IC50	6.29	6.29	510.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	5.48	5.48	3300.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	IC50	5.33	5.33	4660.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinic acetylcholine receptor alpha9/alpha10	IC50	=	4.55	nM	8.34	Inhibition of rat alpha9alpha10 nAChR	32101438
Unchecked	IC50	=	40.0	nM	7.4	Inhibition of human alpha-9/rat alpha-10 nAChR expressed in Xenopus oocytes asse...	21888386
Unchecked	IC50	=	40.7	nM	7.39	Inhibition of GABA-B receptor-mediated high voltage-activated Ca2+ channel curre...	21888386
Neuronal acetylcholine receptor; alpha9/alpha10	IC50	=	510.0	nM	6.29	Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes asse...	34161094
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	3300.0	nM	5.48	Inhibition of human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibi...	25393758
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	4660.0	nM	5.33	Inhibition of rat alpha7 nAChR	32101438
Nicotinic acetylcholine receptor alpha9/alpha10	IC50	=	8200.0	nM	5.09	Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as i...	25393758

Literature References

PubMed	DOI	Target Context	# Activities
21888386	10.1021/jm201060r	Unchecked	3
25393758	10.1021/jm501126u	Neuronal acetylcholine receptor subunit alpha-7	2
25393758	10.1021/jm501126u	Nicotinic acetylcholine receptor alpha9/alpha10	2
25393758	10.1021/jm501126u	GABA-B receptor	1
25393758	10.1021/jm501126u	Voltage-dependent N-type calcium channel subunit alpha-1B	1
32101438	10.1021/acs.jmedchem.9b01536	Neuronal acetylcholine receptor subunit alpha-7	1
32101438	10.1021/acs.jmedchem.9b01536	Nicotinic acetylcholine receptor alpha9/alpha10	1
34161094	10.1021/acs.jmedchem.1c00802	Neuronal acetylcholine receptor; alpha9/alpha10	1

Data from ChEMBL 36 via Core Engine