Compound Detail

CHEMBL5619945

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COc1cc2c(Oc3ccc(NC(=O)C4CCN(c5cccc(F)c5)C4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5619945
Phase	Preclinical
Structure Type	MOL
InChI Key	XLUOAQMCAIEAPV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

630.7

MW (Da)

6.00

ALogP

HBA

HBD

139.3

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.55	6.55	280.0	1
A549 CHEMBL392	IC50	6.55	6.55	280.0	1
HCT-116 CHEMBL394	IC50	6.55	6.55	280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	280.0	nM	6.55	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	37875056
MCF7	IC50	=	280.0	nM	6.55	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	37875056
A549	IC50	=	280.0	nM	6.55	Antiproliferative activity against human A549 cells measured after 72 hrs by MTT...	37875056

PubMed	DOI	Target Context	# Activities
37875056	10.1016/j.ejmech.2023.115879	HCT-116	1
37875056	10.1016/j.ejmech.2023.115879	MCF7	1
37875056	10.1016/j.ejmech.2023.115879	A549	1

Data from ChEMBL 36 via Core Engine