Compound Detail

CHEMBL458905

PATENTIFLORIN B

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458905
Name	PATENTIFLORIN B
Phase	Preclinical
Structure Type	MOL
InChI Key	NLWUWPJUIJTHAN-HJTDAGSESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.5

MW (Da)

2.13

ALogP

HBA

HBD

142.4

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	8.22	8.22	6.0	1
HCT-116 CHEMBL394	IC50	6.6	6.6	250.0	1
MCF7 CHEMBL387	IC50	6.52	6.185	300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	6.0	nM	8.22	Cytotoxicity against human KB cells	15921419
HCT-116	IC50	=	250.0	nM	6.6	Cytotoxicity against human HCT116 cells	15921419
MCF7	IC50	=	300.0	nM	6.52	Cytotoxicity against doxorubicin-sensitive human MCF7 cells	15921419
MCF7	IC50	=	1420.0	nM	5.85	Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B and MTT a...	22119124

PubMed	DOI	Target Context	# Activities
15921419	10.1021/np050028u	KB	1
15921419	10.1021/np050028u	MCF7	1
15921419	10.1021/np050028u	HCT-116	1
22119124	10.1016/j.ejmech.2011.11.011	HCT-116	1
22119124	10.1016/j.ejmech.2011.11.011	MCF7	1
22119124	10.1016/j.ejmech.2011.11.011	KB	1
22119124	10.1016/j.ejmech.2011.11.011	DNA topoisomerase 2-alpha	1
22119124	10.1016/j.ejmech.2011.11.011	HL-60	1

Data from ChEMBL 36 via Core Engine