Compound Detail

CHEMBL4225777

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CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccccc4)n(C4CCOCC4)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4225777
Phase	Preclinical
Structure Type	MOL
InChI Key	VSZMJABKDRJXRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

5.01

ALogP

HBA

HBD

77.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-3 CHEMBL5838	IC50	8.77	8.77	1.7	1
HCC827 CHEMBL4296422	IC50	7.35	7.35	44.3	1
Epidermal growth factor receptor CHEMBL203	IC50	6.25	6.25	556.0	1
NCI-H1975 CHEMBL614348	IC50	5.02	5.02	9610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-3	IC50	=	1.7	nM	8.77	Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substr...	29576272
HCC827	IC50	=	44.3	nM	7.35	Antiproliferative activity against human HCC827 cells after 72 hrs by MTT assay	29576272
Epidermal growth factor receptor	IC50	=	556.0	nM	6.25	Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (...	29576272
NCI-H1975	IC50	=	9610.0	nM	5.02	Antiproliferative activity against human NCI-H1975 cells after 72 hrs by MTT ass...	29576272

PubMed	DOI	Target Context	# Activities
29576272	10.1016/j.bmc.2018.03.025	Epidermal growth factor receptor	3
29576272	10.1016/j.bmc.2018.03.025	HCC827	2
29576272	10.1016/j.bmc.2018.03.025	Unchecked	2
29576272	10.1016/j.bmc.2018.03.025	Receptor tyrosine-protein kinase erbB-3	1
29576272	10.1016/j.bmc.2018.03.025	A549	1
29576272	10.1016/j.bmc.2018.03.025	NCI-H1975	1

Data from ChEMBL 36 via Core Engine