Compound Detail

CHEMBL395497

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C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](OC)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL395497
Phase	Preclinical
Structure Type	MOL
InChI Key	XFDRVYFPUGWLBN-QJSMJPNJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

546.8

MW (Da)

5.80

ALogP

HBA

HBD

96.2

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DLD-1 CHEMBL614285	IC50	8.62	8.62	2.4	1
NCI CHEMBL614877	IC50	8.09	8.09	8.2	1
PANC-1 CHEMBL614139	IC50	8.01	8.01	9.7	1
ASPC1 CHEMBL612588	IC50	7.51	7.51	31.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DLD-1	IC50	=	2.4	nM	8.62	Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay	17336522
NCI	IC50	=	8.2	nM	8.09	Cytotoxicity against human Taxol-adriamycin-resistant NCI cells after 72 hrs by ...	17336522
PANC-1	IC50	=	9.7	nM	8.01	Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay	17336522
ASPC1	IC50	=	31.0	nM	7.51	Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay	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