Compound Detail

CHEMBL323120

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COc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccccc2F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL323120
Phase	Preclinical
Structure Type	MOL
InChI Key	MGDIHVIGFHWUDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.3

MW (Da)

4.29

ALogP

HBA

HBD

56.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	IC50	7.18	6.865	66.0	2
Homo sapiens CHEMBL372	IC50	6.24	6.24	570.0	1

Parameter	Value	Units	Species
AUC	970.0	ng.hr.mL-1	Rattus norvegicus
Cmax	184.55	nM	Rattus norvegicus
F	26.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	IC50	=	66.0	nM	7.18	Inhibition of concanavalin A (con A)-induced proliferation of human peripheral b...	10956206
Human immunodeficiency virus 1	IC50	=	284.0	nM	6.55	Inhibition of concanavalin A (con A)-induced proliferation of rat peripheral blo...	10956206
Homo sapiens	IC50	=	570.0	nM	6.24	Inhibition of interleukin-2 (IL-2) synthesis in human whole blood stimulated by ...	10956206

PubMed	DOI	Target Context	# Activities
10956206	10.1021/jm990615a	Human immunodeficiency virus 1	2
10956206	10.1021/jm990615a	Rattus norvegicus	2
10956206	10.1021/jm990615a	Homo sapiens	1
10956206	10.1021/jm990615a	ADMET	1

Data from ChEMBL 36 via Core Engine