Compound Detail

CHEMBL3734933

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CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)C[C@H]1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3734933
Phase	Preclinical
Structure Type	MOL
InChI Key	BJQBLOLTVCVLLZ-CJNGLKHVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

2.60

ALogP

HBA

HBD

101.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.37

EC50 1 meas. best 6.06

IC50 1 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Ki	8.37	7.595	4.3	2
Epidermal growth factor receptor CHEMBL203	IC50	6.54	6.54	290.0	1
NCI-H1975 CHEMBL614348	EC50	6.06	6.06	880.0	1

Parameter	Value	Units	Species
CL	107.0	mL.min-1.kg-1	Rattus norvegicus
CL	584.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	Ki	=	4.3	nM	8.37	Inhibition of human EGFR T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 ...	26455919
Epidermal growth factor receptor	Ki	=	150.0	nM	6.82	Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate pre...	26455919
Epidermal growth factor receptor	IC50	=	290.0	nM	6.54	Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 h...	26455919
NCI-H1975	EC50	=	880.0	nM	6.06	Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/L...	26455919

PubMed	DOI	Target Context	# Activities
26455919	10.1021/acs.jmedchem.5b01412	Epidermal growth factor receptor	4
26455919	10.1021/acs.jmedchem.5b01412	Rattus norvegicus	2
26455919	10.1021/acs.jmedchem.5b01412	No relevant target	1
26455919	10.1021/acs.jmedchem.5b01412	NCI-H1975	1

Data from ChEMBL 36 via Core Engine