Compound Detail

CHEMBL316764

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O=C(O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL316764
Phase	Preclinical
Structure Type	MOL
InChI Key	XGAACHAKZZGIBP-VIZOYTHASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.2

MW (Da)

2.25

ALogP

HBA

HBD

110.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	5.3	4.65	5000.0	2
Unchecked CHEMBL612545	IC50	5.3	4.8367	5000.0	3
Tyrosine-protein kinase Lck CHEMBL258	IC50	4.07	4.07	85000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of tyrosine kinase activity in ER 22 membrane fraction by competition...	8258833
Epidermal growth factor receptor	IC50	=	5000.0	nM	5.3	Inhibitory potency against protein tyrosine kinase activity associated with EGFR...	8145236
Unchecked	IC50	=	9000.0	nM	5.05	Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation	8105084
Unchecked	IC50	=	70000.0	nM	4.16	Inhibition of c-erb B-2/HER2/neu receptor	8105084
Tyrosine-protein kinase Lck	IC50	=	85000.0	nM	4.07	Inhibition of p56lck autophosphorylation	8105084
Epidermal growth factor receptor	IC50	=	100000.0	nM	4.0	Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) ce...	8145236

PubMed	DOI	Target Context	# Activities
8105084	10.1021/jm00072a022	Unchecked	2
8145236	10.1021/jm00032a020	Epidermal growth factor receptor	2
8258833	10.1021/jm00077a014	Unchecked	1
8258833	10.1021/jm00077a014	Epidermal growth factor receptor	1
8105084	10.1021/jm00072a022	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine