Compound Detail

CHEMBL4762233

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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(C)=O)C(=O)N[C@@H](CS)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4762233
Phase	Preclinical
Structure Type	MOL
InChI Key	JXPXSJRYIIVYSJ-HPAWZSKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1895.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C75H115N25O25S4
MW	1895.16

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-B receptor CHEMBL2111463	IC50	7.72	7.72	18.9	1
Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462	IC50	5.62	5.62	2416.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-B receptor	IC50	=	18.9	nM	7.72	Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with ...	30358401
Nicotinic acetylcholine receptor alpha9/alpha10	IC50	=	2416.0	nM	5.62	Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assess...	30358401

Literature References

PubMed	DOI	Target Context	# Activities
30358401	10.1021/acs.jmedchem.8b01343	GABA-B receptor	1
30358401	10.1021/acs.jmedchem.8b01343	Rattus norvegicus	1
30358401	10.1021/acs.jmedchem.8b01343	Nicotinic acetylcholine receptor alpha9/alpha10	1
30358401	10.1021/acs.jmedchem.8b01343	Unchecked	1

Data from ChEMBL 36 via Core Engine