Compound Detail

CHEMBL18276

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COC(=O)c1ccc2c(O)c(O)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL18276
Phase	Preclinical
Structure Type	MOL
InChI Key	OHWJXNLECYLABW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

218.2

MW (Da)

2.04

ALogP

HBA

HBD

66.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.1	4.5367	8000.0	3
Tyrosine-protein kinase Lck CHEMBL258	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	8000.0	nM	5.1	In vitro inhibitory activity against HIV-1 integrase.	7473544
Tyrosine-protein kinase Lck	IC50	=	25000.0	nM	4.6	Ability to inhibit autophosphorylation of immunopurified p56Ick	8474097
Human immunodeficiency virus type 1 integrase	IC50	=	52700.0	nM	4.28	Inhibition of HIV-1 integrase-mediated strand transfer	9111292
Human immunodeficiency virus type 1 integrase	IC50	=	58400.0	nM	4.23	Inhibition of HIV-1 integrase-mediated 3'-processing	9111292

PubMed	DOI	Target Context	# Activities
9111292	10.1021/jm960449w	Human immunodeficiency virus type 1 integrase	2
7473544	10.1021/jm00021a006	Human immunodeficiency virus type 1 integrase	1
8474097	10.1021/jm00056a001	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine