Compound Detail

CHEMBL388892

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CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NCc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388892
Phase	Preclinical
Structure Type	MOL
InChI Key	QMOJZXGTIAORLI-LSXDJJBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

826.0

MW (Da)

4.46

ALogP

HBA

HBD

187.2

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PANC-1 CHEMBL614139	IC50	8.15	8.15	7.0	1
DLD-1 CHEMBL614285	IC50	7.96	7.96	11.0	1
ASPC1 CHEMBL612588	IC50	7.7	7.7	20.0	1
NCI CHEMBL614877	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PANC-1	IC50	=	7.0	nM	8.15	Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay	17336522
DLD-1	IC50	=	11.0	nM	7.96	Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay	17336522
ASPC1	IC50	=	20.0	nM	7.7	Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay	17336522
NCI	IC50	=	1000.0	nM	6.0	Cytotoxicity against human Taxol-adriamycin-resistant NCI cells after 72 hrs by ...	17336522

PubMed	DOI	Target Context	# Activities
17336522	10.1016/j.bmcl.2007.02.031	ASPC1	1
17336522	10.1016/j.bmcl.2007.02.031	DLD-1	1
17336522	10.1016/j.bmcl.2007.02.031	PANC-1	1
17336522	10.1016/j.bmcl.2007.02.031	NCI	1

Data from ChEMBL 36 via Core Engine