Compound Detail

CHEMBL4441277

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COc1cccc(-c2cccc(Oc3cc(=O)n(O)c(=O)n3C)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441277
Phase	Preclinical
Structure Type	MOL
InChI Key	AFVAUXLUQAJYIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.3

MW (Da)

2.25

ALogP

HBA

HBD

82.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.0	5.31	1000.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	1000.0	nM	6.0	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	3600.0	nM	5.44	Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	9400.0	nM	5.03	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	17000.0	nM	4.77	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866

PubMed	DOI	Target Context	# Activities
26927866	10.1021/acs.jmedchem.5b01879	Human immunodeficiency virus type 1 reverse transcriptase	6
26927866	10.1021/acs.jmedchem.5b01879	Unchecked	1

Data from ChEMBL 36 via Core Engine