Compound Detail

CHEMBL309682

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COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL309682
Phase	Preclinical
Structure Type	MOL
InChI Key	RNCVPFCGSMNPPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

3.42

ALogP

HBA

HBD

84.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.55

Kd 2 meas. best 8.0

EC50 1 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-G-associated kinase CHEMBL4355	Kd	8.0	8.0	10.0	1
Epidermal growth factor receptor CHEMBL203	Kd	7.66	7.66	22.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.55	6.55	280.0	1
Cyclin-G-associated kinase CHEMBL4355	IC50	6.46	6.46	350.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.27	5.27	5400.0	1
dengue virus type 2 CHEMBL613966	EC50	5.18	5.18	6600.0	1
Unchecked CHEMBL612545	IC50	5.14	4.845	7300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-G-associated kinase	Kd	=	10.0	nM	8.0	Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) ex...	30973735
Epidermal growth factor receptor	Kd	=	22.0	nM	7.66	Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)...	30973735
Proto-oncogene tyrosine-protein kinase Src	IC50	=	280.0	nM	6.55	In vitro inhibition of c-src tyrosine kinase.	11078204
Cyclin-G-associated kinase	IC50	=	350.0	nM	6.46	Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK exp...	30973735
Epidermal growth factor receptor	IC50	=	5400.0	nM	5.27	Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated E...	30973735
dengue virus type 2	EC50	=	6600.0	nM	5.18	Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte...	32631507
Unchecked	IC50	=	7300.0	nM	5.14	Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala...	30973735
Unchecked	IC50	=	28000.0	nM	4.55	Cytotoxicity against human WS1 cells measured after 72 hrs by alamar blue assay	30973735

PubMed	DOI	Target Context	# Activities
31378571	10.1016/j.bmcl.2019.07.012	Mycobacterium tuberculosis	5
30973735	10.1021/acs.jmedchem.9b00350	Unchecked	3
30973735	10.1021/acs.jmedchem.9b00350	Epidermal growth factor receptor	2
30973735	10.1021/acs.jmedchem.9b00350	Cyclin-G-associated kinase	2
11078204	10.1016/s0960-894x(00)00493-5	Proto-oncogene tyrosine-protein kinase Src	1
31378571	10.1016/j.bmcl.2019.07.012	Unchecked	1
32631507	10.1016/j.bmcl.2020.127284	dengue virus type 2	1
32631507	10.1016/j.bmcl.2020.127284	Huh-7	1

Data from ChEMBL 36 via Core Engine