Compound Detail

CHEMBL69517

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CC(C)=CCN1CCn2c(=O)[nH]c3cccc(c32)C1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL69517
Phase	Preclinical
Structure Type	MOL
InChI Key	HTESJNMSDCJHEM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.4

MW (Da)

2.67

ALogP

HBA

HBD

41.0

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	4.92	4.92	12100.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	4.92	4.92	12022.6	2
Unchecked CHEMBL612545	IC50	4.92	4.92	12022.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	12100.0	nM	4.92	Inhibitory concentration against HIV-1 replication by interfering with virus rev...	8667357
Human immunodeficiency virus 1	IC50	=	12100.0	nM	4.92	Effective concentration required to achieve 50% protection of MT-4 cells against...	7877143
Unchecked	IC50	=	12022.64	nM	4.92	Inhibition of HIV reverse transcriptase	20060625
Human immunodeficiency virus 1	IC50	=	12022.64	nM	4.92	Antiviral activity against HIV1 infected in human MT4 cells assessed as protecti...	20110136

PubMed	DOI	Target Context	# Activities
8667357	10.1021/jm950589q	Human immunodeficiency virus type 1 reverse transcriptase	1
7877143	10.1021/jm00005a005	Human immunodeficiency virus 1	1
20060625	10.1016/j.ejmech.2009.12.028	Unchecked	1
20110136	10.1016/j.ejmech.2010.01.002	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine