Compound Detail

CHEMBL4540831

Enter ChEMBL ID:

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

CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@](C)([C@@]2(COC(=O)/C=C(\C)CCO)CC1)[C@@]31CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4540831
Phase	Preclinical
Structure Type	MOL
InChI Key	SBZMQFWYHDOLHG-OYEGYCAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.7

MW (Da)

3.19

ALogP

HBA

HBD

150.3

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-549 CHEMBL614072	IC50	8.4	8.4	4.0	1
HCC70 CHEMBL1075461	IC50	7.7	7.7	20.0	1
MDA-MB-231 CHEMBL400	IC50	7.7	7.7	20.0	1
MDA-MB-468 CHEMBL614335	IC50	7.1	7.1	80.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	4.0	nM	8.4	Cytotoxicity against human BT549 cells assessed as growth inhibition after 72 hr...	30457333
HCC70	IC50	=	20.0	nM	7.7	Cytotoxicity against human HCC70 cells assessed as growth inhibition after 72 hr...	30457333
MDA-MB-231	IC50	=	20.0	nM	7.7	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	30457333
MDA-MB-468	IC50	=	80.0	nM	7.1	Cytotoxicity against human MDA-MB-468 cells assessed as growth inhibition after ...	30457333

PubMed	DOI	Target Context	# Activities
30457333	10.1021/acs.jnatprod.8b00823	BT-549	1
30457333	10.1021/acs.jnatprod.8b00823	HCC70	1
30457333	10.1021/acs.jnatprod.8b00823	MDA-MB-231	1
30457333	10.1021/acs.jnatprod.8b00823	MDA-MB-468	1

Data from ChEMBL 36 via Core Engine