Compound Detail

CHEMBL1956693

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1956693
Phase	Preclinical
Structure Type	MOL
InChI Key	YRTGHMBHKOXGNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.5

MW (Da)

3.97

ALogP

HBA

HBD

189.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	5.05	5.05	8900.0	1
ACHN CHEMBL614519	IC50	5.04	5.04	9200.0	1
PANC-1 CHEMBL614139	IC50	5.03	5.03	9400.0	1
Calu-1 CHEMBL613505	IC50	5.01	5.01	9700.0	1
HCT-116 CHEMBL394	IC50	5.0	5.0	9900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	8900.0	nM	5.05	Cytotoxicity against human NCI-H460 cells after 48 hrs by WST-8 assay	22342146
ACHN	IC50	=	9200.0	nM	5.04	Cytotoxicity against human ACHN cells after 48 hrs by WST-8 assay	22342146
PANC-1	IC50	=	9400.0	nM	5.03	Cytotoxicity against human PANC1 cells after 48 hrs by WST-8 assay	22342146
Calu-1	IC50	=	9700.0	nM	5.01	Cytotoxicity against human Calu1 cells after 48 hrs by WST-8 assay	22342146
HCT-116	IC50	=	9900.0	nM	5.0	Cytotoxicity against human HCT116 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