Compound Detail

CHEMBL3260119

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Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3260119
Phase	Preclinical
Structure Type	MOL
InChI Key	SASQRIFIIMNBRU-RIQHURRCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.5

MW (Da)

2.60

ALogP

HBA

HBD

137.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.12

IC50 2 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	6.12	6.12	750.0	1
Human immunodeficiency virus 2 CHEMBL380	EC50	5.96	5.255	1100.0	2
L1210 CHEMBL386	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	750.0	nM	6.12	Antiretroviral activity against HIV-1 3B infected in human CEM/0 cells expressin...	24751439
Human immunodeficiency virus 2	EC50	=	1100.0	nM	5.96	Antiretroviral activity against HIV-2 ROD infected in human CEM/0 cells expressi...	24751439
L1210	IC50	=	23000.0	nM	4.64	Cytostatic activity against mouse L1210 cells assessed as inhibition of cell pro...	24751439
Human immunodeficiency virus 2	EC50	=	28000.0	nM	4.55	Antiretroviral activity against HIV-2 ROD infected in thymidine kinase-deficient...	24751439

PubMed	DOI	Target Context	# Activities
24751439	10.1016/j.bmcl.2014.03.092	Human immunodeficiency virus 2	2
24751439	10.1016/j.bmcl.2014.03.092	CCRF-CEM	2
24751439	10.1016/j.bmcl.2014.03.092	Human immunodeficiency virus 1	1
24751439	10.1016/j.bmcl.2014.03.092	L1210	1

Data from ChEMBL 36 via Core Engine