Compound Detail

CHEMBL4467417

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N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3cn[nH]c3)c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4467417
Phase	Preclinical
Structure Type	MOL
InChI Key	GGFTVZITKUCQIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.8

MW (Da)

3.55

ALogP

HBA

HBD

112.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.22

IC50 1 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	7.22	6.84	59.5	2
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	5.9	5.9	1250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	59.5	nM	7.22	Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse...	30606670
Human immunodeficiency virus 1	EC50	=	343.0	nM	6.46	Antiviral activity against HIV1 RES056 containing reverse transcriptase K103N + ...	30606670
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	1250.0	nM	5.9	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	3
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