Compound Detail

CHEMBL5188844

Enter ChEMBL ID:

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

COc1cc(C(=O)c2nc(N3CCCC3)nc3cc(C)sc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5188844
Phase	Preclinical
Structure Type	MOL
InChI Key	WUQIPJBCDIDGBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

3.86

ALogP

HBA

HBD

73.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.91	6.91	122.0	1
HeLa CHEMBL399	IC50	6.71	6.71	194.0	1
A549 CHEMBL392	IC50	6.34	6.34	452.0	1
HCT-116 CHEMBL394	IC50	5.76	5.76	1742.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	122.0	nM	6.91	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	35635956
HeLa	IC50	=	194.0	nM	6.71	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	35635956
A549	IC50	=	452.0	nM	6.34	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35635956
HCT-116	IC50	=	1742.0	nM	5.76	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	35635956

PubMed	DOI	Target Context	# Activities
35635956	10.1016/j.ejmech.2022.114466	HL-60	1
35635956	10.1016/j.ejmech.2022.114466	HCT-116	1
35635956	10.1016/j.ejmech.2022.114466	A549	1
35635956	10.1016/j.ejmech.2022.114466	HeLa	1

Data from ChEMBL 36 via Core Engine