Compound Detail

CHEMBL1929104

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1929104
Phase	Preclinical
Structure Type	MOL
InChI Key	OFRPJJWZJNDZAH-KGVIJJJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

568.5

MW (Da)

2.51

ALogP

HBA

HBD

140.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	8.52	7.82	3.0	2
MCF7 CHEMBL387	IC50	8.4	8.4	4.0	1
HCT-116 CHEMBL394	IC50	8.1	8.1	8.0	1
K562 CHEMBL385	IC50	7.36	6.715	44.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	3.0	nM	8.52	Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B and MTT ass...	22119124
MCF7	IC50	=	4.0	nM	8.4	Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B and MTT a...	22119124
HCT-116	IC50	=	8.0	nM	8.1	Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B and MTT...	22119124
K562	IC50	=	44.0	nM	7.36	Cytotoxicity against human K562 cells after 72 hrs by sulforhodamine B and MTT a...	22119124
KB	IC50	=	76.0	nM	7.12	Cytotoxicity against vincristine-selected multi drug-resistant human KB cells af...	22119124
K562	IC50	=	853.0	nM	6.07	Cytotoxicity against adriamycin-selected multi drug-resistant human K562 cells a...	22119124

PubMed	DOI	Target Context	# Activities
22119124	10.1016/j.ejmech.2011.11.011	HL-60	11
22119124	10.1016/j.ejmech.2011.11.011	HCT-116	7
22119124	10.1016/j.ejmech.2011.11.011	KB	3
22119124	10.1016/j.ejmech.2011.11.011	K562	3
22119124	10.1016/j.ejmech.2011.11.011	MCF7	1
22119124	10.1016/j.ejmech.2011.11.011	DNA topoisomerase 2-alpha	1

Data from ChEMBL 36 via Core Engine