Compound Detail

CHEMBL5207171

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COc1cc(OC)cc(C(=O)c2nc(N3CCCC3)nc3ccsc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5207171
Phase	Preclinical
Structure Type	MOL
InChI Key	BEKNLKVUZLDURW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.4

MW (Da)

3.54

ALogP

HBA

HBD

64.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.21	6.21	616.0	1
HL-60 CHEMBL383	IC50	6.03	6.03	934.0	1
A549 CHEMBL392	IC50	5.36	5.36	4336.0	1
HeLa CHEMBL399	IC50	5.36	5.36	4381.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	616.0	nM	6.21	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	35635956
HL-60	IC50	=	934.0	nM	6.03	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	35635956
A549	IC50	=	4336.0	nM	5.36	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35635956
HeLa	IC50	=	4381.0	nM	5.36	Antiproliferative activity against human HeLa 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