Compound Detail

CHEMBL5646779

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COc1ccc(Cn2cc(-c3ccccc3)c3ccnc(-c4ccccc4)c32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5646779
Phase	Preclinical
Structure Type	MOL
InChI Key	KENFJKVNXCTCNW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

6.43

ALogP

HBA

HBD

27.1

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	IC50	5.0	5.0	9890.0	1
HT-1080 CHEMBL614580	IC50	4.88	4.88	13100.0	1
MCF7 CHEMBL387	IC50	4.87	4.87	13400.0	1
MDA-MB-231 CHEMBL400	IC50	4.65	4.65	22500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	9890.0	nM	5.0	Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc...	37729693
HT-1080	IC50	=	13100.0	nM	4.88	Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth i...	37729693
MCF7	IC50	=	13400.0	nM	4.87	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu...	37729693
MDA-MB-231	IC50	=	22500.0	nM	4.65	Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt...	37729693

PubMed	DOI	Target Context	# Activities
37729693	10.1016/j.ejmech.2023.115804	A-431	1
37729693	10.1016/j.ejmech.2023.115804	HT-1080	1
37729693	10.1016/j.ejmech.2023.115804	MCF7	1
37729693	10.1016/j.ejmech.2023.115804	MDA-MB-231	1
37729693	10.1016/j.ejmech.2023.115804	AG1523	1

Data from ChEMBL 36 via Core Engine