Compound Detail

CHEMBL5192797

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5192797
Phase	Preclinical
Structure Type	MOL
InChI Key	JVMOTJJNUZVBAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.3

MW (Da)

3.17

ALogP

HBA

HBD

68.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	4.58	4.58	26200.0	1
MGC-803 CHEMBL3706566	IC50	4.51	4.51	30900.0	1
HepG2 CHEMBL395	IC50	4.43	4.43	36900.0	1
SK-OV-3 CHEMBL614925	IC50	4.42	4.42	38400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	26200.0	nM	4.58	Antiproliferative activity against human T24 cells assessed as cell growth inhib...	35092899
MGC-803	IC50	=	30900.0	nM	4.51	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	35092899
HepG2	IC50	=	36900.0	nM	4.43	Antiproliferative activity against human HepG2 cells assessed as cell growth inh...	35092899
SK-OV-3	IC50	=	38400.0	nM	4.42	Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i...	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