Compound Detail

CHEMBL116767

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CO[C@@H]1N(C2CC(F)C(CO)O2)C(=O)NC(=O)[C@@]1(C)Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116767
Phase	Preclinical
Structure Type	MOL
InChI Key	DUICDJHBRPQIQD-SFUXRWESSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.2

MW (Da)

0.11

ALogP

HBA

HBD

88.1

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.49

IC50 1 meas. best 5.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	EC50	8.49	8.49	3.2	1
CCRF-CEM CHEMBL382	IC50	5.01	5.01	9720.0	1
Unchecked CHEMBL612545	EC50	4.68	4.63	21000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	EC50	=	3.25	nM	8.49	Tested for in vitro drug concentration which produces 50% survival of HIV-1 infe...	7932583
CCRF-CEM	IC50	=	9720.0	nM	5.01	Tested for in vitro drug concentration which results in 50% survival of uninfect...	7932583
Unchecked	EC50	=	21000.0	nM	4.68	Compound was tested in vitro against extracellular DNA hepatitis B virus of huma...	7932583
Unchecked	EC50	=	26000.0	nM	4.58	Compound was tested in vitro against intracellular DNA hepatitis B virus of huma...	7932583

PubMed	DOI	Target Context	# Activities
7932583	10.1021/jm00047a013	Unchecked	7
7932583	10.1021/jm00047a013	CCRF-CEM	2
7932583	10.1021/jm00047a013	No relevant target	1
7932583	10.1021/jm00047a013	ADMET	1
7932583	10.1021/jm00047a013	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine