Compound Detail

CHEMBL4214931

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4214931
Phase	Preclinical
Structure Type	MOL
InChI Key	YOFFBQSXZXWXMF-HGBGRBMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1539.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C61H94N20O17S5
MW	1539.88

Activity Summary

IC50 2 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	IC50	8.7	8.7	2.0	1
Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276	IC50	7.72	7.72	19.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	2.0	nM	8.7	Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes...	30252466
Nicotinic acetylcholine receptor alpha6/alpha3/beta4	IC50	=	19.0	nM	7.72	Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus l...	30252466

Literature References

PubMed	DOI	Target Context	# Activities
30252466	10.1021/acs.jmedchem.8b00967	Nicotinic acetylcholine receptor alpha6/alpha3/beta4	1
30252466	10.1021/acs.jmedchem.8b00967	Neuronal acetylcholine receptor; alpha3/beta4	1
30252466	10.1021/acs.jmedchem.8b00967	Unchecked	1

Data from ChEMBL 36 via Core Engine