Compound Detail

CHEMBL73820

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N#C/C(=C\c1ccc(O)c(O)c1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL73820
Phase	Preclinical
Structure Type	MOL
InChI Key	CJMWBHLWSMKFSM-XVNBXDOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

205.2

MW (Da)

1.09

ALogP

HBA

HBD

101.5

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.6

Ki 1 meas. best 4.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	4.6	4.56	25000.0	2
Epidermal growth factor receptor CHEMBL203	Ki	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	25000.0	nM	4.6	Inhibitory concentration of EGF dependent autophosphorylation of epidermal growt...	2552117
Epidermal growth factor receptor	IC50	=	30000.0	nM	4.52	Inhibition of EGFR in human A431 cells	1479375
Epidermal growth factor receptor	Ki	=	70000.0	nM	4.16	Inhibitory concentration of EGF dependent autophosphorylation of epidermal growt...	2552117

PubMed	DOI	Target Context	# Activities
2552117	10.1021/jm00130a020	Epidermal growth factor receptor	2
24561669	10.1016/j.ejmech.2014.01.049	Potassium channel subfamily K member 2	2
28051863	10.1021/acs.jmedchem.6b01285	Potassium channel subfamily K member 2	2
28051863	10.1021/acs.jmedchem.6b01285	Mus musculus	2
17724020	10.1074/jbc.m705456200	Catechol O-methyltransferase	1
17724020	10.1074/jbc.m705456200	Unchecked	1
1479375	10.1021/np50089a001	Epidermal growth factor receptor	1
23006064	10.1021/jm3008773	Tyrosyl-DNA phosphodiesterase 1	1
24561669	10.1016/j.ejmech.2014.01.049	Mus musculus	1
28051863	10.1021/acs.jmedchem.6b01285	Liver	1

Data from ChEMBL 36 via Core Engine