Compound Detail

CHEMBL145521

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CCOC(=O)CCCCN1CCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCNCCCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL145521
Phase	Preclinical
Structure Type	MOL
InChI Key	VAEKKEOKBZJDMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

631.0

MW (Da)

1.86

ALogP

HBA

HBD

96.2

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.6

IC50 1 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GHOST CXCR4 CHEMBL612253	IC50	8.15	8.15	7.1	1
PBMC CHEMBL613107	EC50	7.6	7.6	25.0	1
MT4 CHEMBL388	EC50	6.16	6.16	690.0	1
CEM-SS CHEMBL614548	EC50	6.04	6.04	910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GHOST CXCR4	IC50	=	7.1	nM	8.15	Inhibitory concentration of compound against HIV-1 LAI strain in GHOST CXCR4 cel...	14698189
PBMC	EC50	=	25.0	nM	7.6	Effective concentration of compound against HIV-1 89.6 strain in PBMC cells	14698189
MT4	EC50	=	690.0	nM	6.16	Effective concentration of compound against HIV-1 IIIB strain in MT-4 cells	14698189
CEM-SS	EC50	=	910.0	nM	6.04	Effective concentration of compound against HIV-1 LAI strain in CEM-SS cells	14698189

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