Compound Detail

CHEMBL3327156

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CSc1nc2ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3327156
Phase	Preclinical
Structure Type	MOL
InChI Key	CHHCOXBOQMCBLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.4

MW (Da)

2.51

ALogP

HBA

HBD

165.8

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.22	5.865	600.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	600.0	nM	6.22	Inhibition of wild type HIV1 reverse transcriptase M184V mutant assessed as inhi...	25144111
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	1000.0	nM	6.0	Inhibition of wild type HIV1 reverse transcriptase E89T mutant assessed as inhib...	25144111
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	1100.0	nM	5.96	Inhibition of wild type HIV1 reverse transcriptase assessed as inhibition of DNA...	25144111
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	5200.0	nM	5.28	Inhibition of wild type HIV1 reverse transcriptase K65R mutant assessed as inhib...	25144111

PubMed	DOI	Target Context	# Activities
25144111	10.1021/jm501010f	Human immunodeficiency virus type 1 reverse transcriptase	7
25144111	10.1021/jm501010f	Farnesyl pyrophosphate synthase	1
25144111	10.1021/jm501010f	Geranylgeranyl pyrophosphate synthase	1

Data from ChEMBL 36 via Core Engine