Compound Detail

CHEMBL1808970

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CC(=O)OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3cc4c(cc3[C@@H]12)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1808970
Phase	Preclinical
Structure Type	MOL
InChI Key	ASVASFWQENXDAM-VZWNZFCPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.3

MW (Da)

-1.11

ALogP

HBA

HBD

134.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BXPC-3 CHEMBL614530	IC50	6.47	6.47	340.0	1
NCI-H460 CHEMBL396	IC50	6.28	6.28	530.0	1
DU-145 CHEMBL613508	IC50	6.14	6.14	720.0	1
MCF7 CHEMBL387	IC50	5.74	5.74	1810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BXPC-3	IC50	=	340.0	nM	6.47	Antiproliferative activity against human BxPC3 cells assessed as viable cells af...	21757350
NCI-H460	IC50	=	530.0	nM	6.28	Antiproliferative activity against human NCI-H460 cells assessed as viable cells...	21757350
DU-145	IC50	=	720.0	nM	6.14	Antiproliferative activity against human DU145 cells assessed as viable cells af...	21757350
MCF7	IC50	=	1810.0	nM	5.74	Antiproliferative activity against human MCF7 cells assessed as viable cells aft...	21757350

PubMed	DOI	Target Context	# Activities
21757350	10.1016/j.bmcl.2011.06.068	BXPC-3	1
21757350	10.1016/j.bmcl.2011.06.068	DU-145	1
21757350	10.1016/j.bmcl.2011.06.068	NCI-H460	1
21757350	10.1016/j.bmcl.2011.06.068	MCF7	1

Data from ChEMBL 36 via Core Engine