Compound Detail

CHEMBL4167966

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C#CCOC(=O)C[C@@H]1NC(=O)CN(C)C(=O)/C=C/C(=C)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4167966
Phase	Preclinical
Structure Type	MOL
InChI Key	FCUPBJHYBSOJHL-QWDZEWPISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

629.8

MW (Da)

4.83

ALogP

HBA

HBD

131.1

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PANC-1 CHEMBL614139	IC50	7.18	7.0	66.0	2
PaTu 8988t CHEMBL4296488	IC50	6.96	6.74	110.0	2
ASPC1 CHEMBL612588	IC50	6.92	6.75	120.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PANC-1	IC50	=	66.0	nM	7.18	Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M...	29656202
PaTu 8988t	IC50	=	110.0	nM	6.96	Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic conditio...	29656202
ASPC1	IC50	=	120.0	nM	6.92	Cytotoxicity against human Aspc-1 cells after 72 hrs under hypoxic condition by ...	29656202
PANC-1	IC50	=	150.0	nM	6.82	Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ...	29656202
ASPC1	IC50	=	260.0	nM	6.58	Cytotoxicity against human Aspc-1 cells after 72 hrs under normoxic condition by...	29656202
PaTu 8988t	IC50	=	300.0	nM	6.52	Cytotoxicity against human PA-TU-8988T cells after 72 hrs under normoxic conditi...	29656202

PubMed	DOI	Target Context	# Activities
29656202	10.1016/j.ejmech.2018.03.078	PANC-1	4
29656202	10.1016/j.ejmech.2018.03.078	ASPC1	3
29656202	10.1016/j.ejmech.2018.03.078	PaTu 8988t	3

Data from ChEMBL 36 via Core Engine