Compound Detail

CHEMBL5597116

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COC1=CC2[C@@H]3Cc4ccc(OC)c(OCCCOC(=O)CCCCC(CCSCc5ccccc5)SCc5ccccc5)c4[C@]2(CCN3C)CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5597116
Phase	Preclinical
Structure Type	MOL
InChI Key	UCFKXEYZMICGJU-PRDHHZKBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

758.1

MW (Da)

8.81

ALogP

HBA

HBD

74.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.38	5.38	4160.0	1
A549 CHEMBL392	IC50	4.75	4.75	17670.0	1
HepG2 CHEMBL395	IC50	4.43	4.43	37020.0	1
MCF7 CHEMBL387	IC50	4.32	4.32	48390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	4160.0	nM	5.38	Antiproliferative activity against human K562 cells by CCK8 assay	37939862
A549	IC50	=	17670.0	nM	4.75	Antiproliferative activity against human A549 cells by CCK8 assay	37939862
HepG2	IC50	=	37020.0	nM	4.43	Antiproliferative activity against human HepG2 cells by CCK8 assay	37939862
MCF7	IC50	=	48390.0	nM	4.32	Antiproliferative activity against human MCF7 cells by CCK8 assay	37939862

PubMed	DOI	Target Context	# Activities
37939862	10.1016/j.bmcl.2023.129545	HepG2	1
37939862	10.1016/j.bmcl.2023.129545	K562	1
37939862	10.1016/j.bmcl.2023.129545	MCF7	1
37939862	10.1016/j.bmcl.2023.129545	MDA-MB-231	1
37939862	10.1016/j.bmcl.2023.129545	A549	1
37939862	10.1016/j.bmcl.2023.129545	PANC-1	1
37939862	10.1016/j.bmcl.2023.129545	Unchecked	1

Data from ChEMBL 36 via Core Engine