Compound Detail

CHEMBL257328

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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)CC[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	CHEMBL257328
Phase	Preclinical
Structure Type	MOL
InChI Key	AYYKNICAICRYAH-NGJLYEOCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

534.8

MW (Da)

5.37

ALogP

HBA

HBD

107.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DLD-1 CHEMBL614285	IC50	8.0	8.0	10.0	1
PANC-1 CHEMBL614139	IC50	7.75	7.75	18.0	1
ASPC1 CHEMBL612588	IC50	7.37	7.37	43.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DLD-1	IC50	=	10.0	nM	8.0	Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay	18081257
PANC-1	IC50	=	18.0	nM	7.75	Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay	18081257
ASPC1	IC50	=	43.0	nM	7.37	Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay	18081257
NON-PROTEIN TARGET	IC50	=	300.0	nM	6.52	Cytotoxicity against taxol-resistant human NCI/ADR cells after 72 hrs by MTT ass...	18081257

PubMed	DOI	Target Context	# Activities
18081257	10.1021/np070547s	PANC-1	3
18081257	10.1021/np070547s	ASPC1	1
18081257	10.1021/np070547s	DLD-1	1
18081257	10.1021/np070547s	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine