Compound Detail

CHEMBL4174757

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C=C1/C=C/C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4174757
Phase	Preclinical
Structure Type	MOL
InChI Key	VWTXKGCVTZSQAO-IAIIEBJPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

635.8

MW (Da)

4.18

ALogP

HBA

HBD

151.3

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PANC-1 CHEMBL614139	IC50	7.1	6.64	79.0	2
PaTu 8988t CHEMBL4296488	IC50	6.42	6.19	380.0	2
ASPC1 CHEMBL612588	IC50	6.4	5.95	400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PANC-1	IC50	=	79.0	nM	7.1	Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M...	29656202
PaTu 8988t	IC50	=	380.0	nM	6.42	Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic conditio...	29656202
ASPC1	IC50	=	400.0	nM	6.4	Cytotoxicity against human Aspc-1 cells after 72 hrs under hypoxic condition by ...	29656202
PANC-1	IC50	=	660.0	nM	6.18	Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ...	29656202
PaTu 8988t	IC50	=	1100.0	nM	5.96	Cytotoxicity against human PA-TU-8988T cells after 72 hrs under normoxic conditi...	29656202
ASPC1	IC50	=	3200.0	nM	5.5	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	3
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