Compound Detail

CHEMBL3215411

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CCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCN1CCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNCC1)C(=O)N[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3215411
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXGYSCCWVLSRJA-SHBZFGNQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1190.7

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C62H115N11O11
MW	1190.67

Activity Summary

EC50 3 meas. best 6.6

IC50 1 meas. best 7.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GHOST CXCR4 CHEMBL612253	IC50	7.68	7.68	21.0	1
PBMC CHEMBL613107	EC50	6.6	6.6	250.0	1
MT4 CHEMBL388	EC50	5.54	5.54	2900.0	1
CEM-SS CHEMBL614548	EC50	5.22	5.22	6000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GHOST CXCR4	IC50	=	21.0	nM	7.68	Inhibitory concentration of compound against HIV-1 LAI strain in GHOST CXCR4 cel...	14698189
PBMC	EC50	=	250.0	nM	6.6	Effective concentration of compound against HIV-1 89.6 strain in PBMC cells	14698189
MT4	EC50	=	2900.0	nM	5.54	Effective concentration of compound against HIV-1 IIIB strain in MT-4 cells	14698189
CEM-SS	EC50	=	6000.0	nM	5.22	Effective concentration of compound against HIV-1 LAI strain in CEM-SS cells	14698189

Literature References

PubMed	DOI	Target Context	# Activities
14698189	10.1016/j.bmcl.2003.10.036	CEM-SS	3
14698189	10.1016/j.bmcl.2003.10.036	MT4	3
14698189	10.1016/j.bmcl.2003.10.036	PBMC	3
14698189	10.1016/j.bmcl.2003.10.036	GHOST CXCR4	2
14698189	10.1016/j.bmcl.2003.10.036	GHOST CCR5	1

Data from ChEMBL 36 via Core Engine