Compound Detail

CHEMBL5421497

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COc1ccc2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc54)c(OC)c3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5421497
Phase	Preclinical
Structure Type	MOL
InChI Key	WDLFFXDYRXQCLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

4.22

ALogP

HBA

HBD

76.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-28 CHEMBL614919	IC50	5.48	5.48	3320.0	1
MCF7 CHEMBL387	IC50	5.11	5.11	7780.0	1
A549 CHEMBL392	IC50	5.09	5.09	8050.0	1
HCT-116 CHEMBL394	IC50	5.08	5.08	8390.0	1
B16-F10 CHEMBL612656	IC50	4.9	4.9	12570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-28	IC50	=	3320.0	nM	5.48	Anticancer activity against human SK-MEL-28 cells assessed as inhibition in cell...	37797804
MCF7	IC50	=	7780.0	nM	5.11	Anticancer activity against human MCF7 cells assessed as inhibition in cell grow...	37797804
A549	IC50	=	8050.0	nM	5.09	Anticancer activity against human A549 cells assessed as inhibition in cell grow...	37797804
HCT-116	IC50	=	8390.0	nM	5.08	Anticancer activity against human HCT-116 cells assessed as inhibition in cell g...	37797804
B16-F10	IC50	=	12570.0	nM	4.9	Anticancer activity against mouse B16-F10 cells assessed as inhibition in cell g...	37797804

PubMed	DOI	Target Context	# Activities
37797804	10.1016/j.bmcl.2023.129494	HCT-116	1
37797804	10.1016/j.bmcl.2023.129494	B16-F10	1
37797804	10.1016/j.bmcl.2023.129494	A549	1
37797804	10.1016/j.bmcl.2023.129494	SK-MEL-28	1
37797804	10.1016/j.bmcl.2023.129494	MCF7	1
37797804	10.1016/j.bmcl.2023.129494	NRK-52E	1

Data from ChEMBL 36 via Core Engine