Compound Detail

CHEMBL5563885

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(NO)c1ccsc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5563885
Phase	Preclinical
Structure Type	MOL
InChI Key	SGAPFIIMUCHBHJ-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 10 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.57	7.128	26.7	5
HCC827 CHEMBL4296422	IC50	7.51	7.51	31.0	1
NCI-H1975 CHEMBL614348	IC50	6.87	6.87	135.0	1
A549 CHEMBL392	IC50	6.64	6.64	230.0	1
L02 CHEMBL4296457	IC50	5.3	5.3	5030.0	1
Unchecked CHEMBL612545	IC50	4.82	4.82	15180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	26.68	nM	7.57	Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated...	38169271
HCC827	IC50	=	31.0	nM	7.51	Antiproliferative activity against human HCC827 cells assessed as inhibition of ...	38169271
Epidermal growth factor receptor	IC50	=	34.43	nM	7.46	Inhibition of wild type EGFR (unknown origin) preincubated for 10 mins followed ...	38169271
Epidermal growth factor receptor	IC50	=	37.95	nM	7.42	Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) preincubated...	38169271
Epidermal growth factor receptor	IC50	=	72.27	nM	7.14	Inhibition of EGFR L858R/T790M (unknown origin) preincubated for 10 mins followe...	38169271
NCI-H1975	IC50	=	135.0	nM	6.87	Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ...	38169271
A549	IC50	=	230.0	nM	6.64	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38169271
Epidermal growth factor receptor	IC50	=	896.7	nM	6.05	Inhibition of EGFR Del19/T790M (unknown origin) preincubated for 10 mins followe...	38169271
L02	IC50	=	5030.0	nM	5.3	Cytotoxicity against human L02 cells assessed as inhibition of cell viability me...	38169271
Unchecked	IC50	=	15180.0	nM	4.82	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	11
38169271	10.1016/j.ejmech.2023.116106	Epidermal growth factor receptor	8
38169271	10.1016/j.ejmech.2023.116106	Unchecked	4
38169271	10.1016/j.ejmech.2023.116106	L02	1
38169271	10.1016/j.ejmech.2023.116106	Proto-oncogene tyrosine-protein kinase Src	1
38169271	10.1016/j.ejmech.2023.116106	Proto-oncogene tyrosine-protein kinase ROS	1
38169271	10.1016/j.ejmech.2023.116106	RAF proto-oncogene serine/threonine-protein kinase	1
38169271	10.1016/j.ejmech.2023.116106	Platelet-derived growth factor receptor alpha	1
38169271	10.1016/j.ejmech.2023.116106	Serine/threonine-protein kinase mTOR	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	Insulin-like growth factor 1 receptor	1
38169271	10.1016/j.ejmech.2023.116106	Ephrin type-B receptor 2	1
38169271	10.1016/j.ejmech.2023.116106	Mast/stem cell growth factor receptor Kit	1
38169271	10.1016/j.ejmech.2023.116106	Tyrosine-protein kinase BTK	1
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	NCI-H1975	1

Data from ChEMBL 36 via Core Engine