Compound Detail

CHEMBL4467033

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COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4467033
Phase	Preclinical
Structure Type	MOL
InChI Key	NYSAXBWLXKKMCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.9

MW (Da)

5.76

ALogP

HBA

HBD

65.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.96

Kd 2 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Kd	8.89	8.89	1.3	1
Unchecked CHEMBL612545	IC50	5.96	5.425	1100.0	2
Cyclin-G-associated kinase CHEMBL4355	Kd	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	Kd	=	1.3	nM	8.89	Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)...	30973735
Unchecked	IC50	=	1100.0	nM	5.96	Cytotoxicity in human WS1 cells assessed as reduction in cell viability incubate...	31378571
Cyclin-G-associated kinase	Kd	=	5000.0	nM	5.3	Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) ex...	30973735
Unchecked	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala...	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
31378571	10.1016/j.bmcl.2019.07.012	Unchecked	1

Data from ChEMBL 36 via Core Engine