Compound Detail

CHEMBL5410230

Enter ChEMBL ID:

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

CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCC[C@@H](O)CCC3=C[C@H](C)OC3=O)O2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5410230
Phase	Preclinical
Structure Type	MOL
InChI Key	SXPGOPRMCQROGB-UOCXRWNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

622.9

MW (Da)

7.86

ALogP

HBA

HBD

105.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 4 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OVCAR-3 CHEMBL614213	IC50	5.46	5.46	3500.0	1
MDA-MB-435 CHEMBL614697	IC50	5.34	5.34	4600.0	1
HCT-116 CHEMBL394	IC50	5.04	5.04	9200.0	1
CWR22R CHEMBL612657	IC50	4.76	4.76	17500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OVCAR-3	IC50	=	3500.0	nM	5.46	Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability...	38237151
MDA-MB-435	IC50	=	4600.0	nM	5.34	Cytotoxicity against human MDAMB-435 cells assessed as reduction in cell viabili...	38237151
HCT-116	IC50	=	9200.0	nM	5.04	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	38237151
CWR22R	IC50	=	17500.0	nM	4.76	Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability m...	38237151

PubMed	DOI	Target Context	# Activities
38237151	10.1021/acs.jnatprod.3c00838	OVCAR-3	1
38237151	10.1021/acs.jnatprod.3c00838	MDA-MB-435	1
38237151	10.1021/acs.jnatprod.3c00838	HCT-116	1
38237151	10.1021/acs.jnatprod.3c00838	CWR22R	1
38237151	10.1021/acs.jnatprod.3c00838	Mycobacterium tuberculosis	1

Data from ChEMBL 36 via Core Engine