Compound Detail

CHEMBL4780040

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C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCC(N(C)C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780040
Phase	Preclinical
Structure Type	MOL
InChI Key	NWFALPFTUGPTOD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

602.7

MW (Da)

5.60

ALogP

HBA

HBD

100.4

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	5.08	5.08	8420.0	1
A-431 CHEMBL614069	IC50	4.94	4.94	11400.0	1
NCI-H1975 CHEMBL614348	IC50	4.88	4.88	13200.0	1
Unchecked CHEMBL612545	IC50	4.4	4.4	39700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	8420.0	nM	5.08	Antiproliferative activity against human U-87MG cells harboring wild type EGFR a...	31869655
A-431	IC50	=	11400.0	nM	4.94	Antiproliferative activity against human A-431 cells harboring wild type EGFR as...	31869655
NCI-H1975	IC50	=	13200.0	nM	4.88	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	31869655
Unchecked	IC50	=	39700.0	nM	4.4	Antiproliferative activity against human U87MG Human EGFR vIII cells overexpress...	31869655

PubMed	DOI	Target Context	# Activities
31869655	10.1016/j.ejmech.2019.111966	Epidermal growth factor receptor	2
31869655	10.1016/j.ejmech.2019.111966	A-431	1
31869655	10.1016/j.ejmech.2019.111966	NCI-H1975	1
31869655	10.1016/j.ejmech.2019.111966	U-87 MG	1
31869655	10.1016/j.ejmech.2019.111966	Unchecked	1

Data from ChEMBL 36 via Core Engine