Compound Detail

CHEMBL5188845

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COc1cc(C(=O)c2nc(NC3CCC3)nc3ccsc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5188845
Phase	Preclinical
Structure Type	MOL
InChI Key	YQAVXHODWFIXQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

3.91

ALogP

HBA

HBD

82.6

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.53	6.53	293.0	1
HL-60 CHEMBL383	IC50	6.19	6.19	651.0	1
HeLa CHEMBL399	IC50	6.03	6.03	933.0	1
A549 CHEMBL392	IC50	5.62	5.62	2404.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	293.0	nM	6.53	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	35635956
HL-60	IC50	=	651.0	nM	6.19	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	35635956
HeLa	IC50	=	933.0	nM	6.03	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	35635956
A549	IC50	=	2404.0	nM	5.62	Antiproliferative activity against human A549 cells assessed as reduction in cel...	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