Compound Detail

CHEMBL1962571

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O=C(N/N=C/c1ccc(O)cc1)c1ccccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1962571
Phase	Preclinical
Structure Type	MOL
InChI Key	QARCGYPQQSPAFJ-OQLLNIDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

1.86

ALogP

HBA

HBD

81.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.93	5.368	1180.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1180.0	nM	5.93	Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell prolifer...	27856237
NON-PROTEIN TARGET	IC50	=	2860.0	nM	5.54	Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio...	27856237
NON-PROTEIN TARGET	IC50	=	5460.0	nM	5.26	Cytotoxicity against human SK-MEL-2 cells assessed as reduction in cell prolifer...	27856237
NON-PROTEIN TARGET	IC50	=	8600.0	nM	5.07	Cytotoxicity against human HCT15 cells assessed as reduction in cell proliferati...	27856237
NON-PROTEIN TARGET	IC50	=	9100.0	nM	5.04	Cytotoxicity against human SKOV3 cells assessed as reduction in cell proliferati...	27856237

PubMed	DOI	Target Context	# Activities
27856237	10.1016/j.bmc.2016.11.005	NON-PROTEIN TARGET	5
28400236	10.1016/j.bmcl.2017.04.007	Platelet	3
27856237	10.1016/j.bmc.2016.11.005	High affinity nerve growth factor receptor	1

Data from ChEMBL 36 via Core Engine