Compound Detail

CHEMBL474680

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C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H]1CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H](O)[C@H](C)/C=C/CCC(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474680
Phase	Preclinical
Structure Type	MOL
InChI Key	GOUUZPHLBDJJJL-SMIXGJALSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

534.8

MW (Da)

5.37

ALogP

HBA

HBD

107.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DLD-1 CHEMBL614285	IC50	6.03	6.03	930.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.8	5.8	1600.0	1
PANC-1 CHEMBL614139	IC50	5.72	5.72	1900.0	1
ASPC1 CHEMBL612588	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DLD-1	IC50	=	930.0	nM	6.03	Growth inhibition of human DLD1 cells after 72 hrs by MTT assay	19022679
NON-PROTEIN TARGET	IC50	=	1600.0	nM	5.8	Growth inhibition of paclitaxel-resistant human NCI/ADR cells after 72 hrs by MT...	19022679
PANC-1	IC50	=	1900.0	nM	5.72	Growth inhibition of human PANC1 cells after 72 hrs by MTT assay	19022679
ASPC1	IC50	=	3100.0	nM	5.51	Growth inhibition of human AsPC1 cells after 72 hrs by MTT assay	19022679

PubMed	DOI	Target Context	# Activities
19022679	10.1016/j.bmc.2008.10.084	ASPC1	1
19022679	10.1016/j.bmc.2008.10.084	DLD-1	1
19022679	10.1016/j.bmc.2008.10.084	PANC-1	1
19022679	10.1016/j.bmc.2008.10.084	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine