Compound Detail

CHEMBL5613474

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(N(C)c2nc(N)nc3ccsc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5613474
Phase	Preclinical
Structure Type	MOL
InChI Key	RXRPEOFRXNVIFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.4

MW (Da)

3.05

ALogP

HBA

HBD

64.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCC827 CHEMBL4296422	IC50	7.68	7.68	21.0	1
SK-OV-3 CHEMBL614925	IC50	7.46	7.46	34.9	1
A2780 CHEMBL614004	IC50	7.21	7.21	61.1	1
A549 CHEMBL392	IC50	6.68	6.68	206.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCC827	IC50	=	20.97	nM	7.68	Antiproliferative activity against human HCC827 cells incubated for 48 hrs by CC...	38972078
SK-OV-3	IC50	=	34.93	nM	7.46	Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by C...	38972078
A2780	IC50	=	61.06	nM	7.21	Antiproliferative activity against human A2780 cells incubated for 48 hrs by CCK...	38972078
A549	IC50	=	206.6	nM	6.68	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