Compound Detail

CHEMBL4448359

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N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ncn[nH]3)c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448359
Phase	Preclinical
Structure Type	MOL
InChI Key	CURFEOMSWYARKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.8

MW (Da)

2.94

ALogP

HBA

HBD

125.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.26

IC50 1 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	7.26	6.985	54.8	2
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.28	6.28	522.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	54.8	nM	7.26	Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse...	30606670
Human immunodeficiency virus 1	EC50	=	196.0	nM	6.71	Antiviral activity against HIV1 RES056 containing reverse transcriptase K103N + ...	30606670
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	522.0	nM	6.28	Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduc...	30606670

PubMed	DOI	Target Context	# Activities
30606670	10.1016/j.bmc.2018.12.039	Human immunodeficiency virus 1	4
30606670	10.1016/j.bmc.2018.12.039	Unchecked	3
30606670	10.1016/j.bmc.2018.12.039	MT4	1
30606670	10.1016/j.bmc.2018.12.039	Human immunodeficiency virus type 1 reverse transcriptase	1

Data from ChEMBL 36 via Core Engine