Compound Detail

CHEMBL4545702

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COc1ccc(-c2ccccc2Oc2cc(=O)n(O)c(=O)n2C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4545702
Phase	Preclinical
Structure Type	MOL
InChI Key	SAMSULGCUCSOJQ-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 integrase CHEMBL3471	IC50	6.0	6.0	1000.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	5.64	5.1633	2300.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	1000.0	nM	6.0	Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	2300.0	nM	5.64	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	6400.0	nM	5.19	Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	22000.0	nM	4.66	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	7
26927866	10.1021/acs.jmedchem.5b01879	Unchecked	2
26927866	10.1021/acs.jmedchem.5b01879	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine