Compound Detail

CHEMBL4516522

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516522
Phase	Preclinical
Structure Type	MOL
InChI Key	CYELEOVFHPBFDO-IZZNHLLZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.6

MW (Da)

4.19

ALogP

HBA

HBD

95.7

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.06	5.06	8690.0	1
HepG2 CHEMBL395	IC50	5.06	5.06	8770.0	1
HeLa CHEMBL399	IC50	4.59	4.59	25470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	8770.0	nM	5.06	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31586832
A549	IC50	=	8690.0	nM	5.06	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31586832
HeLa	IC50	=	25470.0	nM	4.59	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31586832

PubMed	DOI	Target Context	# Activities
31586832	10.1016/j.ejmech.2019.111739	HFF	1
31586832	10.1016/j.ejmech.2019.111739	SW-620	1
31586832	10.1016/j.ejmech.2019.111739	MCF7	1
31586832	10.1016/j.ejmech.2019.111739	HepG2	1
31586832	10.1016/j.ejmech.2019.111739	HeLa	1
31586832	10.1016/j.ejmech.2019.111739	HCT-116	1
31586832	10.1016/j.ejmech.2019.111739	CFPAC-1	1
31586832	10.1016/j.ejmech.2019.111739	A549	1

Data from ChEMBL 36 via Core Engine