Compound Detail

CHEMBL5436752

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COc1cc2c(OCCOCc3cn([C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5436752
Phase	Preclinical
Structure Type	MOL
InChI Key	FAKOSUVOESZROY-OYYRBGFRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

777.7

MW (Da)

3.82

ALogP

HBA

HBD

200.5

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CFPAC-1 CHEMBL613506	IC50	7.3	7.3	50.0	1
Panc02 CHEMBL4483283	IC50	6.67	6.67	216.0	1
PaTu 8988t CHEMBL4296488	IC50	6.12	6.12	766.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.12	6.12	756.0	1
L02 CHEMBL4296457	IC50	5.98	5.98	1041.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CFPAC-1	IC50	=	50.0	nM	7.3	Antiproliferative activity against human CFPAC-1 cells assessed as inhibition of...	36122549
Panc02	IC50	=	216.0	nM	6.67	Antiproliferative activity against mouse Panc02 cells assessed as inhibition of ...	36122549
MIA PaCa-2	IC50	=	756.0	nM	6.12	Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition...	36122549
PaTu 8988t	IC50	=	766.0	nM	6.12	Antiproliferative activity against human PaTu 8988t cells assessed as inhibition...	36122549
L02	IC50	=	1041.0	nM	5.98	Antiproliferative activity against human L02 cells assessed as inhibition of cel...	36122549

PubMed	DOI	Target Context	# Activities
36122549	10.1016/j.ejmech.2022.114708	L02	2
36122549	10.1016/j.ejmech.2022.114708	MIA PaCa-2	2
36122549	10.1016/j.ejmech.2022.114708	CFPAC-1	2
36122549	10.1016/j.ejmech.2022.114708	PaTu 8988t	2
36122549	10.1016/j.ejmech.2022.114708	Panc02	2

Data from ChEMBL 36 via Core Engine