Compound Detail

CHEMBL608301

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CCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL608301
Phase	Preclinical
Structure Type	MOL
InChI Key	UYUQZYKZWDOCAL-KHQLZDJDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.4

MW (Da)

-0.54

ALogP

HBA

HBD

145.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HFF CHEMBL614071	IC50	6.35	6.35	450.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.1	6.1	800.0	1
ADMET CHEMBL612558	IC50	4.52	4.52	30000.0	1
CEM-SS CHEMBL614548	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HFF	IC50	=	450.0	nM	6.35	Antiviral activity against HCMV was determined by plaque reduction assay using H...	10882373
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	800.0	nM	6.1	Antiviral activity was evaluated by RT (reverse transcriptase) activity in cells...	10882373
ADMET	IC50	=	30000.0	nM	4.52	Cytotoxicity measured as Inhibition of KB cell growth was assessed.	10882373
CEM-SS	IC50	=	32000.0	nM	4.5	Visual cytotoxicity was scored on CEM-SS cells	10882373

PubMed	DOI	Target Context	# Activities
10882373	10.1021/jm990236h	ADMET	2
10882373	10.1021/jm990236h	HFF	2
10882373	10.1021/jm990236h	CEM-SS	2
10882373	10.1021/jm990236h	Human immunodeficiency virus type 1 reverse transcriptase	1

Data from ChEMBL 36 via Core Engine