Compound Detail

CHEMBL355081

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CC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL355081
Phase	Preclinical
Structure Type	MOL
InChI Key	YGHJLKGKIUFIAY-IONNQARKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.2

MW (Da)

-0.21

ALogP

HBA

HBD

93.5

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.83

EC50 1 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	6.0	6.0	1000.0	1
CCRF-CEM CHEMBL382	IC50	4.83	4.83	14700.0	1
MCF7 CHEMBL387	IC50	4.2	4.2	62900.0	1
SK-MES-1 CHEMBL614923	IC50	4.07	4.07	84600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	1000.0	nM	6.0	Tested in vitro for anti HIV-1 activity against PBM cells	10072683
CCRF-CEM	IC50	=	14700.0	nM	4.83	Tested in vitro for anticancer activity against CEM cells	10072683
MCF7	IC50	=	62900.0	nM	4.2	Tested in vitro for anticancer activity against MCF-7 cells	10072683
SK-MES-1	IC50	=	84600.0	nM	4.07	Tested in vitro for anticancer activity against SK-MES-1 cells	10072683

PubMed	DOI	Target Context	# Activities
10072683	10.1021/jm980510s	Human immunodeficiency virus 1	2
10072683	10.1021/jm980510s	ADMET	1
10072683	10.1021/jm980510s	Vero	1
10072683	10.1021/jm980510s	CCRF-CEM	1
10072683	10.1021/jm980510s	HepG2	1
10072683	10.1021/jm980510s	PC-3	1
10072683	10.1021/jm980510s	SK-MEL-28	1
10072683	10.1021/jm980510s	SK-MES-1	1
10072683	10.1021/jm980510s	MCF7	1
10072683	10.1021/jm980510s	LNCaP	1
10072683	10.1021/jm980510s	9L	1

Data from ChEMBL 36 via Core Engine