Compound Detail

CHEMBL1956694

Enter ChEMBL ID:

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

CC(C)CC(=O)c1c(O)c(C(=O)CC(C)C)c(O)c(C(c2cccs2)c2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1956694
Phase	Preclinical
Structure Type	MOL
InChI Key	GWOJEHOYUOYRIM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

682.8

MW (Da)

8.08

ALogP

HBA

HBD

189.7

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PANC-1 CHEMBL614139	IC50	5.07	5.07	8500.0	1
HCT-116 CHEMBL394	IC50	5.05	5.05	8900.0	1
Calu-1 CHEMBL613505	IC50	5.05	5.05	8900.0	1
NCI-H460 CHEMBL396	IC50	5.04	5.04	9100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PANC-1	IC50	=	8500.0	nM	5.07	Cytotoxicity against human PANC1 cells after 48 hrs by WST-8 assay	22342146
Calu-1	IC50	=	8900.0	nM	5.05	Cytotoxicity against human Calu1 cells after 48 hrs by WST-8 assay	22342146
HCT-116	IC50	=	8900.0	nM	5.05	Cytotoxicity against human HCT116 cells after 48 hrs by WST-8 assay	22342146
NCI-H460	IC50	=	9100.0	nM	5.04	Cytotoxicity against human NCI-H460 cells after 48 hrs by WST-8 assay	22342146

PubMed	DOI	Target Context	# Activities
22342146	10.1016/j.bmcl.2012.01.089	ACHN	2
22342146	10.1016/j.bmcl.2012.01.089	PANC-1	2
22342146	10.1016/j.bmcl.2012.01.089	Calu-1	2
22342146	10.1016/j.bmcl.2012.01.089	NCI-H460	2
22342146	10.1016/j.bmcl.2012.01.089	HCT-116	2
22342146	10.1016/j.bmcl.2012.01.089	MCF-10A	1

Data from ChEMBL 36 via Core Engine