Compound Detail

CHEMBL4577209

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CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(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(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4577209
Phase	Preclinical
Structure Type	MOL
InChI Key	MBYXYGMHIWYODN-HSSWSOOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1716.0

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C69H102N24O20S4
MW	1715.99

Activity Summary

IC50 2 meas. best 9.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587	IC50	9.54	9.54	0.3	1
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 CHEMBL3137275	IC50	8.98	8.98	1.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta2	IC50	=	0.29	nM	9.54	Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes...	31194549
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3	IC50	=	1.04	nM	8.98	Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus lae...	31194549

Literature References

PubMed	DOI	Target Context	# Activities
31194549	10.1021/acs.jmedchem.9b00566	Neuronal acetylcholine receptor; alpha3/beta2	1
31194549	10.1021/acs.jmedchem.9b00566	Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3	1
31194549	10.1021/acs.jmedchem.9b00566	Unchecked	1

Data from ChEMBL 36 via Core Engine