Compound Detail

CHEMBL5191341

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COc1cc2c3c(nccc3c1OC)C(=O)c1cc(OCc3ccccc3)ccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5191341
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFERURXCTUJRFJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

5.04

ALogP

HBA

HBD

57.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	5.14	5.14	7300.0	1
MGC-803 CHEMBL3706566	IC50	4.8	4.8	15800.0	1
SK-OV-3 CHEMBL614925	IC50	4.66	4.66	22100.0	1
WI-38 CHEMBL614391	IC50	4.46	4.46	35100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	7300.0	nM	5.14	Antiproliferative activity against human T24 cells assessed as cell growth inhib...	35092899
MGC-803	IC50	=	15800.0	nM	4.8	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	35092899
SK-OV-3	IC50	=	22100.0	nM	4.66	Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i...	35092899
WI-38	IC50	=	35100.0	nM	4.46	Antiproliferative activity against human WI-38 cells assessed as cell growth inh...	35092899

PubMed	DOI	Target Context	# Activities
35092899	10.1016/j.ejmech.2022.114141	HepG2	1
35092899	10.1016/j.ejmech.2022.114141	MGC-803	1
35092899	10.1016/j.ejmech.2022.114141	T-24	1
35092899	10.1016/j.ejmech.2022.114141	SK-OV-3	1
35092899	10.1016/j.ejmech.2022.114141	WI-38	1

Data from ChEMBL 36 via Core Engine