Compound Detail

CHEMBL4759112

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CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]1CCOC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4759112
Phase	Preclinical
Structure Type	MOL
InChI Key	WRUDTZAASVCWAT-QDLOVBKTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

485.9

MW (Da)

4.39

ALogP

HBA

HBD

88.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H25ClFN5O3
MW	485.95
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.13

Activity Summary

IC50 13 meas. best 9.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.49	9.0233	0.3	3
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.21	8.21	6.2	1
Unchecked CHEMBL612545	IC50	6.26	6.155	550.0	2
A-431 CHEMBL614069	IC50	6.23	6.23	590.0	1
NCI-H1975 CHEMBL614348	IC50	6.13	6.13	740.0	1
FHC CHEMBL614654	IC50	5.81	5.81	1550.0	1
L02 CHEMBL4296457	IC50	5.79	5.79	1620.0	1
A549 CHEMBL392	IC50	5.72	5.72	1900.0	1
SK-BR-3 CHEMBL613834	IC50	5.25	5.25	5560.0	1
NCI-H838 CHEMBL1075547	IC50	5.0	5.0	9920.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.32	nM	9.49	Inhibition of EGFR (unknown origin) by mobility shift assay	33493830
Epidermal growth factor receptor	IC50	=	0.88	nM	9.06	Inhibition of EGFR L858R (unknown origin) by mobility shift assay	33493830
Epidermal growth factor receptor	IC50	=	3.0	nM	8.52	Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay	33493830
Receptor tyrosine-protein kinase erbB-2	IC50	=	6.2	nM	8.21	Inhibition of HER2 (unknown origin) by mobility shift assay	33493830
Unchecked	IC50	=	550.0	nM	6.26	Antiproliferative activity against human NCI-H820 cells incubated for 72 hrs by ...	33493830
A-431	IC50	=	590.0	nM	6.23	Antiproliferative activity against human A431 cells incubated for 72 hrs by MTT ...	33493830
NCI-H1975	IC50	=	740.0	nM	6.13	Antiproliferative activity against human NCI-H1975 cells incubated for 72 hrs by...	33493830
Unchecked	IC50	=	890.0	nM	6.05	Inhibition of EGFR exon19 deletion/T790M/C797S double mutant (unknown origin) ex...	33493830
FHC	IC50	=	1550.0	nM	5.81	Cytotoxicity against human FHC cells assessed as reduction of cell viability inc...	33493830
L02	IC50	=	1620.0	nM	5.79	cytotoxicity against human HL-7702 cells assessed as reduction of cell viability...	33493830
A549	IC50	=	1900.0	nM	5.72	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	33493830
SK-BR-3	IC50	=	5560.0	nM	5.25	Antiproliferation activity against human SK-BR-3 cells incubated for 72 hrs by M...	33493830
NCI-H838	IC50	=	9920.0	nM	5.0	Antiproliferation activity against human NCI-H838 cells incubated for 72 hrs by ...	33493830

Literature References

PubMed	DOI	Target Context	# Activities
33493830	10.1016/j.ejmech.2021.113173	Epidermal growth factor receptor	5
33493830	10.1016/j.ejmech.2021.113173	Unchecked	3
33493830	10.1016/j.ejmech.2021.113173	NCI-H1975	1
33493830	10.1016/j.ejmech.2021.113173	A-431	1
33493830	10.1016/j.ejmech.2021.113173	SK-BR-3	1
33493830	10.1016/j.ejmech.2021.113173	NCI-H838	1
33493830	10.1016/j.ejmech.2021.113173	A549	1
33493830	10.1016/j.ejmech.2021.113173	Receptor tyrosine-protein kinase erbB-2	1
33493830	10.1016/j.ejmech.2021.113173	L02	1
33493830	10.1016/j.ejmech.2021.113173	FHC	1

Data from ChEMBL 36 via Core Engine