Compound Detail

CHEMBL2151573

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CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2151573
Phase	Preclinical
Structure Type	BOTH
InChI Key	MZFBIJKTQCKWOQ-UACURGKKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2355.6

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C89H143N37O31S4
MW	2355.62

Activity Summary

IC50 1 meas. best 8.96

Ki 1 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	8.96	8.96	1.1	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL3365	Ki	8.15	8.15	7.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	1.09	nM	8.96	Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte	21919481
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	7.04	nM	8.15	Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in mouse hippocampal ...	21919481

Literature References

PubMed	DOI	Target Context	# Activities
21919481	10.1021/jm2007672	Neuronal acetylcholine receptor subunit alpha-7	2
21919481	10.1021/jm2007672	Unchecked	1

Data from ChEMBL 36 via Core Engine