Compound Detail

CHEMBL288769

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Cc1cccc2c1OP(=O)(OCC1CCC(n3cnc4c(O)ncnc43)O1)OC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL288769
Phase	Preclinical
Structure Type	MOL
InChI Key	KBLRFWMWWKRZIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

3.25

ALogP

HBA

HBD

117.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 2 CHEMBL380	EC50	6.16	6.16	700.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	5.96	5.96	1100.0	1

Parameter	Value	Units	Species
T1/2	44.5	hr	-
T1/2	3.0	hr	-
T1/2	0.2	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 2	EC50	=	700.0	nM	6.16	In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM).	10229629
Human immunodeficiency virus 1	EC50	=	1100.0	nM	5.96	In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM).	10229629

PubMed	DOI	Target Context	# Activities
10229629	10.1021/jm981096z	ADMET	3
10229629	10.1021/jm981096z	C3H/3T3	2
10229629	10.1021/jm981096z	No relevant target	1
10229629	10.1021/jm981096z	Human immunodeficiency virus 1	1
10229629	10.1021/jm981096z	Human immunodeficiency virus 2	1
10229629	10.1021/jm981096z	CCRF-CEM	1
10229629	10.1021/jm981096z	Unchecked	1

Data from ChEMBL 36 via Core Engine