Compound Detail

CHEMBL5613227

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CN(c1ccc2c(c1)OCO2)c1nc(Cl)nc2ccsc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5613227
Phase	Preclinical
Structure Type	MOL
InChI Key	XNEJSBGNCRRJML-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.8

MW (Da)

3.84

ALogP

HBA

HBD

47.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	6.76	6.76	171.6	1
HCC827 CHEMBL4296422	IC50	6.51	6.51	307.5	1
A2780 CHEMBL614004	IC50	6.39	6.39	410.5	1
A549 CHEMBL392	IC50	6.2	6.2	633.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	171.6	nM	6.76	Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by C...	38972078
HCC827	IC50	=	307.53	nM	6.51	Antiproliferative activity against human HCC827 cells incubated for 48 hrs by CC...	38972078
A2780	IC50	=	410.5	nM	6.39	Antiproliferative activity against human A2780 cells incubated for 48 hrs by CCK...	38972078
A549	IC50	=	633.65	nM	6.2	Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK8...	38972078

PubMed	DOI	Target Context	# Activities
38972078	10.1016/j.ejmech.2024.116649	A549	1
38972078	10.1016/j.ejmech.2024.116649	A2780	1
38972078	10.1016/j.ejmech.2024.116649	SK-OV-3	1
38972078	10.1016/j.ejmech.2024.116649	HCC827	1

Data from ChEMBL 36 via Core Engine