Compound Detail

CHEMBL116319

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CC1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)C1N=[N+]=[N-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116319
Phase	Preclinical
Structure Type	MOL
InChI Key	IDWBYDBXZDJTCY-KOGJUGEJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.1

MW (Da)

0.77

ALogP

HBA

HBD

127.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.84

IC50 1 meas. best 4.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	EC50	7.84	7.84	14.5	1
Unchecked CHEMBL612545	EC50	4.89	4.57	13000.0	2
CCRF-CEM CHEMBL382	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	EC50	=	14.5	nM	7.84	Tested for in vitro drug concentration which produces 50% survival of HIV-1 infe...	7932583
Unchecked	EC50	=	13000.0	nM	4.89	Compound was tested in vitro against intracellular DNA hepatitis B virus of huma...	7932583
Unchecked	EC50	=	56000.0	nM	4.25	Compound was tested in vitro against extracellular DNA hepatitis B virus of huma...	7932583
CCRF-CEM	IC50	=	100000.0	nM	4.0	Tested for in vitro drug concentration which results in 50% survival of uninfect...	7932583

PubMed	DOI	Target Context	# Activities
7932583	10.1021/jm00047a013	Unchecked	7
7932583	10.1021/jm00047a013	CCRF-CEM	2
7932583	10.1021/jm00047a013	ADMET	1
7932583	10.1021/jm00047a013	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine