Compound Detail

CHEMBL310976

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CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL310976
Phase	Preclinical
Structure Type	MOL
InChI Key	LNEPZLRCYLNOIU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.4

MW (Da)

2.30

ALogP

HBA

HBD

64.1

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.8

IC50 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	8.8	8.8	1.6	1
ADMET CHEMBL612558	EC50	8.8	8.8	1.6	1
CEM-SS CHEMBL614548	IC50	8.8	8.8	1.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	EC50	=	1.6	nM	8.8	Effective concentration required to achieve 50% protection of MT-4 cells against...	7636846
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	1.6	nM	8.8	Inhibitory concentration against HIV-1 reverse transcriptase	9435895
CEM-SS	IC50	=	1.6	nM	8.8	Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line	11052800

PubMed	DOI	Target Context	# Activities
8691437	10.1021/jm9600499	MT4	2
11052800	10.1021/jm0009437	CEM-SS	2
8691437	10.1021/jm9600499	Human immunodeficiency virus 1	1
11052800	10.1021/jm0009437	Human immunodeficiency virus 1	1
7636846	10.1021/jm00015a008	ADMET	1
7636846	10.1021/jm00015a008	MT4	1
9435895	10.1021/jm970110p	Human immunodeficiency virus type 1 reverse transcriptase	1

Data from ChEMBL 36 via Core Engine