Compound Detail

CHEMBL3967698

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COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CC(=O)c3ccc(OCc4cc(OC)c(OC)c(OC)c4Br)c(OC)c3)C2=O)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3967698
Phase	Preclinical
Structure Type	MOL
InChI Key	CQJWXMBJHSGSQR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

792.6

MW (Da)

6.26

ALogP

HBA

HBD

137.5

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.11

IC50 1 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.54	8.54	2.9	1
Unchecked CHEMBL612545	EC50	7.11	6.91	78.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.9	nM	8.54	Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as potentiation of pac...	27750197
Unchecked	EC50	=	78.0	nM	7.11	Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as increase in doxorub...	27750197
Unchecked	EC50	=	120.0	nM	6.92	Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as reduction of doxoru...	27750197
Unchecked	EC50	=	132.0	nM	6.88	Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as reduction of vincri...	27750197
Unchecked	EC50	=	137.0	nM	6.86	Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as reduction of vinbla...	27750197
Unchecked	EC50	=	165.0	nM	6.78	Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as reduction of paclit...	27750197

PubMed	DOI	Target Context	# Activities
27750197	10.1016/j.ejmech.2016.09.070	Unchecked	10
27750197	10.1016/j.ejmech.2016.09.070	NON-PROTEIN TARGET	9
27750197	10.1016/j.ejmech.2016.09.070	Mus musculus	1

Data from ChEMBL 36 via Core Engine