Compound Detail

CHEMBL266136

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Cc1cn(C2C=CC(COP3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL266136
Phase	Preclinical
Structure Type	MOL
InChI Key	RVLRBHLDPAIIAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.8

MW (Da)

2.69

ALogP

HBA

HBD

108.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MT4 CHEMBL388	EC50	7.51	7.465	31.0	2
CCRF-CEM CHEMBL382	EC50	6.38	5.9333	420.0	3

Parameter	Value	Units	Species
T1/2	6.4	hr	-
T1/2	0.7	hr	-
T1/2	0.3	hr	-
T1/2	2.5	hr	-
T1/2	1.0	hr	-
T1/2	6.5	hr	-
T1/2	0.6	hr	-
T1/2	0.3	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MT4	EC50	=	31.0	nM	7.51	Antiviral activity was measured on HIV-1 in MT-4 cells	9554875
MT4	EC50	=	38.0	nM	7.42	Antiviral activity was measured on HIV-2 in MT-4 cells	9554875
CCRF-CEM	EC50	=	420.0	nM	6.38	Antiviral activity was measured on HIV-1 in wild-type CEM/O cells	9554875
CCRF-CEM	EC50	=	1400.0	nM	5.85	Antiviral activity was measured on HIV-2 in wild-type CEM/O cells	9554875
CCRF-CEM	EC50	=	2670.0	nM	5.57	Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE...	9554875

PubMed	DOI	Target Context	# Activities
9554875	10.1021/jm970664s	ADMET	6
9554875	10.1021/jm970664s	CCRF-CEM	4
-	10.1016/S0960-894X(96)00597-5	ADMET	3
-	10.1016/S0960-894X(96)00597-5	CCRF-CEM	3
9554875	10.1021/jm970664s	MT4	2
-	10.1016/S0960-894X(96)00597-5	No relevant target	1

Data from ChEMBL 36 via Core Engine