Compound Detail

CHEMBL4743220

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Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743220
Phase	Preclinical
Structure Type	MOL
InChI Key	MTLUFWWVOINWEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.2

MW (Da)

4.05

ALogP

HBA

HBD

56.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.6	8.5	2.5	2
Unchecked CHEMBL612545	IC50	8.35	8.35	4.5	1

Parameter	Value	Units	Species
AUC	176.81	ng.hr.mL-1	Mus musculus
AUC	83.14	ng.hr.mL-1	Mus musculus
AUC	6974.56	ng.hr.mL-1	Mus musculus
AUC	14795.55	ng.hr.mL-1	Mus musculus
F	4.7	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	2.49	nM	8.6	Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insec...	33062157
Epidermal growth factor receptor	IC50	=	3.95	nM	8.4	Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF st...	33062157
Unchecked	IC50	=	4.48	nM	8.35	Inhibition of EGFRvIII mutant in human U87 cells assessed as phosphorylation aft...	33062157

PubMed	DOI	Target Context	# Activities
33062157	10.1021/acsmedchemlett.9b00599	Unchecked	13
33062157	10.1021/acsmedchemlett.9b00599	ADMET	12
33062157	10.1021/acsmedchemlett.9b00599	Epidermal growth factor receptor	6
33062157	10.1021/acsmedchemlett.9b00599	Mus musculus	2

Data from ChEMBL 36 via Core Engine