Compound Detail

CHEMBL5542997

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O=C(NO)c1sccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5542997
Phase	Preclinical
Structure Type	MOL
InChI Key	VBHAKJWIPATPSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.9

MW (Da)

3.63

ALogP

HBA

HBD

111.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 7.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.93	7.508	11.8	5
HCC827 CHEMBL4296422	IC50	7.61	7.605	24.6	2
NCI-H1975 CHEMBL614348	IC50	6.78	6.78	168.0	1
A549 CHEMBL392	IC50	6.15	6.15	703.0	1
L02 CHEMBL4296457	IC50	5.61	5.61	2450.0	1
Unchecked CHEMBL612545	IC50	4.61	4.61	24590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	11.81	nM	7.93	Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated...	38169271
Epidermal growth factor receptor	IC50	=	16.2	nM	7.79	Inhibition of wild type EGFR (unknown origin) preincubated for 10 mins followed ...	38169271
Epidermal growth factor receptor	IC50	=	16.06	nM	7.79	Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) preincubated...	38169271
HCC827	IC50	=	24.6	nM	7.61	Inhibition of colony formation in human HCC827 cells measured after 14 days by c...	38169271
HCC827	IC50	=	25.0	nM	7.6	Antiproliferative activity against human HCC827 cells assessed as inhibition of ...	38169271
Epidermal growth factor receptor	IC50	=	43.95	nM	7.36	Inhibition of EGFR L858R/T790M (unknown origin) preincubated for 10 mins followe...	38169271
NCI-H1975	IC50	=	168.0	nM	6.78	Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ...	38169271
Epidermal growth factor receptor	IC50	=	214.2	nM	6.67	Inhibition of EGFR Del19/T790M (unknown origin) preincubated for 10 mins followe...	38169271
A549	IC50	=	703.0	nM	6.15	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38169271
L02	IC50	=	2450.0	nM	5.61	Cytotoxicity against human L02 cells assessed as inhibition of cell viability me...	38169271
Unchecked	IC50	=	24590.0	nM	4.61	Cytotoxicity against human 2BS cells assessed as inhibition of cell viability me...	38169271

PubMed	DOI	Target Context	# Activities
38169271	10.1016/j.ejmech.2023.116106	HCC827	32
38169271	10.1016/j.ejmech.2023.116106	Epidermal growth factor receptor	9
38169271	10.1016/j.ejmech.2023.116106	Unchecked	5
38169271	10.1016/j.ejmech.2023.116106	ADMET	3
38169271	10.1016/j.ejmech.2023.116106	Tyrosine-protein kinase ABL1	1
38169271	10.1016/j.ejmech.2023.116106	A549	1
38169271	10.1016/j.ejmech.2023.116106	Tyrosine-protein kinase BTK	1
38169271	10.1016/j.ejmech.2023.116106	Mast/stem cell growth factor receptor Kit	1
38169271	10.1016/j.ejmech.2023.116106	Ephrin type-B receptor 2	1
38169271	10.1016/j.ejmech.2023.116106	Insulin-like growth factor 1 receptor	1
38169271	10.1016/j.ejmech.2023.116106	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	1
38169271	10.1016/j.ejmech.2023.116106	Serine/threonine-protein kinase mTOR	1
38169271	10.1016/j.ejmech.2023.116106	Platelet-derived growth factor receptor alpha	1
38169271	10.1016/j.ejmech.2023.116106	RAF proto-oncogene serine/threonine-protein kinase	1
38169271	10.1016/j.ejmech.2023.116106	Proto-oncogene tyrosine-protein kinase ROS	1
38169271	10.1016/j.ejmech.2023.116106	Proto-oncogene tyrosine-protein kinase Src	1
38169271	10.1016/j.ejmech.2023.116106	L02	1
38169271	10.1016/j.ejmech.2023.116106	Mitogen-activated protein kinase; ERK1/ERK2	1
38169271	10.1016/j.ejmech.2023.116106	NCI-H1975	1

Data from ChEMBL 36 via Core Engine