Compound Detail

CHEMBL4439599

Enter ChEMBL ID:

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

COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439599
Phase	Preclinical
Structure Type	MOL
InChI Key	PMJUVXNBXQVOOP-NXMNBGQRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

582.6

MW (Da)

2.90

ALogP

HBA

HBD

140.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OVCAR-8 CHEMBL612555	IC50	8.4	8.4	4.0	1
OVCAR-3 CHEMBL614213	IC50	8.38	8.38	4.2	1
HT-29 CHEMBL384	IC50	7.37	7.37	43.0	1

Parameter	Value	Units	Species
F	2.5	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OVCAR-8	IC50	=	4.0	nM	8.4	Antiproliferative activity against human OVCAR8 cells assessed as reduction in c...	30830783
OVCAR-3	IC50	=	4.2	nM	8.38	Antiproliferative activity against human OVCAR3 cells assessed as reduction in c...	30830783
HT-29	IC50	=	43.0	nM	7.37	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	30830783

PubMed	DOI	Target Context	# Activities
30830783	10.1021/acs.jnatprod.9b00018	HT-29	1
30830783	10.1021/acs.jnatprod.9b00018	OVCAR-3	1
30830783	10.1021/acs.jnatprod.9b00018	OVCAR-8	1
38875806	10.1016/j.ejmech.2024.116537	ADMET	1

Data from ChEMBL 36 via Core Engine