Compound Detail

CHEMBL234271

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL234271
Phase	Preclinical
Structure Type	MOL
InChI Key	CRWXTDHKQZZNHK-QPVNEWQWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.7

MW (Da)

4.90

ALogP

HBA

HBD

107.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DLD-1 CHEMBL614285	IC50	6.1	6.1	790.0	1
PANC-1 CHEMBL614139	IC50	5.82	5.82	1500.0	1
ASPC1 CHEMBL612588	IC50	5.68	5.68	2100.0	1
NCI CHEMBL614877	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DLD-1	IC50	=	790.0	nM	6.1	Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay	17336522
PANC-1	IC50	=	1500.0	nM	5.82	Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay	17336522
ASPC1	IC50	=	2100.0	nM	5.68	Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay	17336522
NCI	IC50	=	2100.0	nM	5.68	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