Compound Detail

CHEMBL3958166

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COc1ccc(/C=N/NC(=O)c2ccccc2O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3958166
Phase	Preclinical
Structure Type	MOL
InChI Key	DIANNQPMOYBNHM-LICLKQGHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

2.17

ALogP

HBA

HBD

80.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.95	4.718	11320.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	11320.0	nM	4.95	Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell prolifer...	27856237
NON-PROTEIN TARGET	IC50	=	14520.0	nM	4.84	Cytotoxicity against human SKOV3 cells assessed as reduction in cell proliferati...	27856237
NON-PROTEIN TARGET	IC50	=	19610.0	nM	4.71	Cytotoxicity against human SK-MEL-2 cells assessed as reduction in cell prolifer...	27856237
NON-PROTEIN TARGET	IC50	=	25740.0	nM	4.59	Cytotoxicity against human HCT15 cells assessed as reduction in cell proliferati...	27856237
NON-PROTEIN TARGET	IC50	=	31270.0	nM	4.5	Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio...	27856237

PubMed	DOI	Target Context	# Activities
27856237	10.1016/j.bmc.2016.11.005	NON-PROTEIN TARGET	5
27856237	10.1016/j.bmc.2016.11.005	High affinity nerve growth factor receptor	1

Data from ChEMBL 36 via Core Engine