Compound Detail

CHEMBL2386681

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COc1ccc(Br)cc1/C=C/C(=O)c1ccc2ccccc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2386681
Phase	Preclinical
Structure Type	MOL
InChI Key	NCTUZGOXEVVJAS-JXMROGBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.2

MW (Da)

5.21

ALogP

HBA

HBD

46.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.81

EC50 2 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Molecular identity unknown CHEMBL612546	EC50	5.54	5.54	2884.0	2
CHO CHEMBL613853	IC50	4.81	4.81	15600.0	2
Human immunodeficiency virus 1 CHEMBL378	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Molecular identity unknown	EC50	=	2884.03	nM	5.54	Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H...	23768434
Molecular identity unknown	EC50	=	2900.0	nM	5.54	Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H...	23768434
CHO	IC50	=	15600.0	nM	4.81	Cytotoxicity against CHO cells after 48 hrs by MTS assay	23768434
CHO	IC50	=	15600.0	nM	4.81	Cytotoxicity against CHO cells assessed as decrease in cell proliferation after ...	27161874
Human immunodeficiency virus 1	IC50	=	20000.0	nM	4.7	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
27161874	10.1016/j.bmc.2016.04.045	Human immunodeficiency virus 1	2
27161874	10.1016/j.bmc.2016.04.045	ADMET	2
23768434	10.1021/jm4003457	CHO	1
27161874	10.1016/j.bmc.2016.04.045	CHO	1

Data from ChEMBL 36 via Core Engine