Compound Detail

CHEMBL5426008

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CCCCCC[C@H](O)CCC[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	CHEMBL5426008
Phase	Preclinical
Structure Type	MOL
InChI Key	TWTBOPCYWWNZHH-MKQHPUIBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

638.9

MW (Da)

6.83

ALogP

HBA

HBD

125.7

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 4 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.75	5.75	1800.0	1
MDA-MB-435 CHEMBL614697	IC50	5.36	5.36	4400.0	1
OVCAR-3 CHEMBL614213	IC50	5.35	5.35	4500.0	1
CWR22R CHEMBL612657	IC50	5.09	5.09	8200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	1800.0	nM	5.75	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	38237151
MDA-MB-435	IC50	=	4400.0	nM	5.36	Cytotoxicity against human MDAMB-435 cells assessed as reduction in cell viabili...	38237151
OVCAR-3	IC50	=	4500.0	nM	5.35	Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability...	38237151
CWR22R	IC50	=	8200.0	nM	5.09	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

Data from ChEMBL 36 via Core Engine