Compound Detail

CHEMBL4581611

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Cn1c(Nc2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581611
Phase	Preclinical
Structure Type	MOL
InChI Key	IPTMTOJFGLXMQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.3

MW (Da)

2.19

ALogP

HBA

HBD

76.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.07	5.6667	850.0	3
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	850.0	nM	6.07	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 integrase	IC50	=	2200.0	nM	5.66	Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	3400.0	nM	5.47	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	3500.0	nM	5.46	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	2
26927866	10.1021/acs.jmedchem.5b01879	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine