Compound Detail

CHEMBL4175163

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C=C1/C=C/C(=O)N(C)CC(=O)NCC(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC)[C@H](C)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4175163
Phase	Preclinical
Structure Type	MOL
InChI Key	VLMBJRWACPUDLR-JAQMCQFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

533.8

MW (Da)

5.04

ALogP

HBA

HBD

104.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PANC-1 CHEMBL614139	IC50	6.51	6.06	310.0	2
PaTu 8988t CHEMBL4296488	IC50	6.36	5.985	440.0	2
ASPC1 CHEMBL612588	IC50	6.31	5.845	490.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PANC-1	IC50	=	310.0	nM	6.51	Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M...	29656202
PaTu 8988t	IC50	=	440.0	nM	6.36	Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic conditio...	29656202
ASPC1	IC50	=	490.0	nM	6.31	Cytotoxicity against human Aspc-1 cells after 72 hrs under hypoxic condition by ...	29656202
PANC-1	IC50	=	2480.0	nM	5.61	Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ...	29656202
PaTu 8988t	IC50	=	2470.0	nM	5.61	Cytotoxicity against human PA-TU-8988T cells after 72 hrs under normoxic conditi...	29656202
ASPC1	IC50	=	4170.0	nM	5.38	Cytotoxicity against human Aspc-1 cells after 72 hrs under normoxic condition by...	29656202

PubMed	DOI	Target Context	# Activities
29656202	10.1016/j.ejmech.2018.03.078	PANC-1	8
29656202	10.1016/j.ejmech.2018.03.078	ASPC1	3
29656202	10.1016/j.ejmech.2018.03.078	PaTu 8988t	3
29656202	10.1016/j.ejmech.2018.03.078	Danio rerio	1

Data from ChEMBL 36 via Core Engine