Compound Detail

CHEMBL2386673

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COc1cc(OC)c(/C=C/C(=O)c2ccccc2O)cc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2386673
Phase	Preclinical
Structure Type	MOL
InChI Key	KEKDEKFDMKYXED-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.2

MW (Da)

4.07

ALogP

HBA

HBD

55.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.31

IC50 2 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Molecular identity unknown CHEMBL612546	EC50	5.31	5.31	4897.8	2
CHO CHEMBL613853	IC50	4.77	4.77	16900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Molecular identity unknown	EC50	=	4897.79	nM	5.31	Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H...	23768434
Molecular identity unknown	EC50	=	4900.0	nM	5.31	Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H...	23768434
CHO	IC50	=	16900.0	nM	4.77	Cytotoxicity against CHO cells after 48 hrs by MTS assay	23768434
CHO	IC50	=	16900.0	nM	4.77	Cytotoxicity against CHO cells assessed as decrease in cell proliferation after ...	27161874

PubMed	DOI	Target Context	# Activities
23768434	10.1021/jm4003457	Molecular identity unknown	4
23768434	10.1021/jm4003457	CHO	1
27161874	10.1016/j.bmc.2016.04.045	Human immunodeficiency virus 1	1
27161874	10.1016/j.bmc.2016.04.045	ADMET	1
27161874	10.1016/j.bmc.2016.04.045	CHO	1

Data from ChEMBL 36 via Core Engine