Compound Detail

CHEMBL295820

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Cc1cccc2c1OP(=O)(OCC1CC(O)C(n3cnc4c(O)ncnc43)O1)OC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL295820
Phase	Preclinical
Structure Type	MOL
InChI Key	LILMKTKATZAEQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.4

MW (Da)

2.22

ALogP

HBA

HBD

138.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 2 CHEMBL380	EC50	5.3	5.3	5000.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	5.28	5.28	5300.0	1

Parameter	Value	Units	Species
T1/2	29.7	hr	-
T1/2	0.04	hr	-
T1/2	0.1	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 2	EC50	=	5000.0	nM	5.3	In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM).	10229629
Human immunodeficiency virus 1	EC50	=	5300.0	nM	5.28	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