Compound Detail

CHEMBL3964231

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O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3964231
Phase	Preclinical
Structure Type	MOL
InChI Key	QCYYBXWTRITALG-VIZOYTHASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.3

MW (Da)

1.27

ALogP

HBA

HBD

122.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.42	6.42	380.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.74	5.536	1840.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	380.0	nM	6.42	Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 r...	27856237
NON-PROTEIN TARGET	IC50	=	1840.0	nM	5.74	Cytotoxicity against human SK-MEL-2 cells assessed as reduction in cell prolifer...	27856237
NON-PROTEIN TARGET	IC50	=	1960.0	nM	5.71	Cytotoxicity against human SKOV3 cells assessed as reduction in cell proliferati...	27856237
NON-PROTEIN TARGET	IC50	=	2210.0	nM	5.66	Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell prolifer...	27856237
NON-PROTEIN TARGET	IC50	=	3710.0	nM	5.43	Cytotoxicity against human HCT15 cells assessed as reduction in cell proliferati...	27856237
NON-PROTEIN TARGET	IC50	=	7160.0	nM	5.14	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	2

Data from ChEMBL 36 via Core Engine