Compound Detail

CHEMBL5170403

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Cc1ccc2c(c1)-c1cccc3ccnc(c13)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5170403
Phase	Preclinical
Structure Type	MOL
InChI Key	CQCDWYRTUBBLMN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

3.75

ALogP

HBA

HBD

30.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	5.07	5.07	8600.0	1
MGC-803 CHEMBL3706566	IC50	4.97	4.97	10600.0	1
SK-OV-3 CHEMBL614925	IC50	4.78	4.78	16700.0	1
HepG2 CHEMBL395	IC50	4.52	4.52	30100.0	1
WI-38 CHEMBL614391	IC50	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	8600.0	nM	5.07	Antiproliferative activity against human T24 cells assessed as cell growth inhib...	35092899
MGC-803	IC50	=	10600.0	nM	4.97	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	35092899
SK-OV-3	IC50	=	16700.0	nM	4.78	Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i...	35092899
HepG2	IC50	=	30100.0	nM	4.52	Antiproliferative activity against human HepG2 cells assessed as cell growth inh...	35092899
WI-38	IC50	=	32400.0	nM	4.49	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