Compound Detail

CHEMBL4519007

Enter ChEMBL ID:

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

CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](C)C[C@H](O)[C@]6(O)O[C@@H]5C[C@]4(C=O)[C@H]3C[C@@H](O)[C@]2(C)[C@H]1C1=CC(=O)OC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4519007
Phase	Preclinical
Structure Type	MOL
InChI Key	NIRHAZWLXMXEHM-BFJLCYLWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.7

MW (Da)

0.51

ALogP

HBA

HBD

178.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.4	6.4	400.0	1
HeLa CHEMBL399	IC50	6.3	6.3	500.0	1
Calu-1 CHEMBL613505	IC50	6.16	6.16	700.0	1
PC-3 CHEMBL390	IC50	5.38	5.38	4200.0	1
U-251 CHEMBL615022	IC50	5.19	5.19	6500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	400.0	nM	6.4	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30629433
HeLa	IC50	=	500.0	nM	6.3	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30629433
Calu-1	IC50	=	700.0	nM	6.16	Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay	30629433
PC-3	IC50	=	4200.0	nM	5.38	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30629433
U-251	IC50	=	6500.0	nM	5.19	Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay	30629433

PubMed	DOI	Target Context	# Activities
30629433	10.1021/acs.jnatprod.8b00630	PC-3	1
30629433	10.1021/acs.jnatprod.8b00630	HeLa	1
30629433	10.1021/acs.jnatprod.8b00630	MCF7	1
30629433	10.1021/acs.jnatprod.8b00630	Calu-1	1
30629433	10.1021/acs.jnatprod.8b00630	U-251	1

Data from ChEMBL 36 via Core Engine