Compound Detail

CHEMBL244746

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COc1ccccc1-c1oc2ccccc2c(=O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244746
Phase	Preclinical
Structure Type	MOL
InChI Key	NOPCFBOJEWSFKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.3

MW (Da)

3.17

ALogP

HBA

HBD

59.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 5.34

IC50 2 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Molecular identity unknown CHEMBL612546	EC50	5.34	5.34	4570.9	2
Human immunodeficiency virus 1 CHEMBL378	IC50	4.52	4.52	30400.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Molecular identity unknown	EC50	=	4570.88	nM	5.34	Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H...	23768434
Molecular identity unknown	EC50	=	4600.0	nM	5.34	Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H...	23768434
NON-PROTEIN TARGET	IC50	=	30000.0	nM	4.52	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	25014747
Human immunodeficiency virus 1	IC50	=	30400.0	nM	4.52	Antiviral activity against HIV1 BAL infected in human TZM-bl cells assessed as i...	27161874

PubMed	DOI	Target Context	# Activities
23768434	10.1021/jm4003457	Molecular identity unknown	4
17166721	10.1016/j.bmc.2006.11.037	NON-PROTEIN TARGET	2
27161874	10.1016/j.bmc.2016.04.045	Human immunodeficiency virus 1	2
27161874	10.1016/j.bmc.2016.04.045	ADMET	2
17166721	10.1016/j.bmc.2006.11.037	Radical scavenging activity	1
23768434	10.1021/jm4003457	CHO	1
23771043	10.1016/j.ejmech.2013.04.064	HCT-116	1
25014747	10.1016/j.ejmech.2014.07.010	NON-PROTEIN TARGET	1
27161874	10.1016/j.bmc.2016.04.045	CHO	1

Data from ChEMBL 36 via Core Engine