Compound Detail

CHEMBL5426596

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5426596
Phase	Preclinical
Structure Type	MOL
InChI Key	DPUJGORMIRYLGB-QLUCNORFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3367.8

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C136H220N52O41S4
MW	3367.85

Activity Summary

IC50 3 meas. best 7.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462	IC50	7.13	7.13	74.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	IC50	5.95	5.95	1130.0	1
Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta CHEMBL3137264	IC50	5.71	5.71	1940.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinic acetylcholine receptor alpha9/alpha10	IC50	=	74.0	nM	7.13	Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocy...	37464764
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	1130.0	nM	5.95	Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte asse...	37464764
Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta	IC50	=	1940.0	nM	5.71	Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in ...	37464764

Literature References

PubMed	DOI	Target Context	# Activities
37464764	10.1021/acs.jmedchem.3c01023	Nicotinic acetylcholine receptor alpha9/alpha10	2
37464764	10.1021/acs.jmedchem.3c01023	Neuronal acetylcholine receptor subunit alpha-7	2
37464764	10.1021/acs.jmedchem.3c01023	Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta	2
37464764	10.1021/acs.jmedchem.3c01023	Unchecked	2

Data from ChEMBL 36 via Core Engine