Compound Detail

CHEMBL2373001

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NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2373001
Phase	Preclinical
Structure Type	BOTH
InChI Key	IUJHSRQXKMWHKL-ACFTWUOWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2051.4

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C89H139N35O18S2
MW	2051.45

Activity Summary

EC50 1 meas. best 8.34

IC50 1 meas. best 7.63

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 4 CHEMBL2107	EC50	8.34	8.34	4.6	1
C-X-C chemokine receptor type 4 CHEMBL2107	IC50	7.63	7.63	23.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-X-C chemokine receptor type 4	EC50	=	4.6	nM	8.34	Effective concentration for 50% protection of HIV-induced cytopathogenicity in M...	11459656
C-X-C chemokine receptor type 4	IC50	=	23.5	nM	7.63	Inhibitory concentration determined on an HIV infection model mediated by CXCR4	11459656

Literature References

PubMed	DOI	Target Context	# Activities
11459656	10.1016/s0960-894x(01)00323-7	C-X-C chemokine receptor type 4	2
11459656	10.1016/s0960-894x(01)00323-7	Unchecked	2
11459656	10.1016/s0960-894x(01)00323-7	MT4	1
11459656	10.1016/s0960-894x(01)00323-7	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine