Compound Detail

CHEMBL4859299

Enter ChEMBL ID:

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

CNc1ccc2c(cc1=O)[C@@H](NC(=S)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCc1cc(OC)c(OC)c(OC)c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859299
Phase	Preclinical
Structure Type	MOL
InChI Key	KGUYYXOSRYNVHT-SMRRRKIZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

579.7

MW (Da)

-0.33

ALogP

HBA

HBD

182.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	6.17	6.17	680.0	1
A549 CHEMBL392	IC50	6.03	6.03	930.0	1
MCF7 CHEMBL387	IC50	5.92	5.92	1200.0	1
BALB/3T3 CHEMBL613876	IC50	5.89	5.89	1300.0	1
Unchecked CHEMBL612545	IC50	5.18	5.18	6600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	680.0	nM	6.17	Antiproliferative activity against human LoVo cells assessed as inhibition of pr...	34116158
A549	IC50	=	930.0	nM	6.03	Antiproliferative activity against human A549 cells assessed as inhibition of pr...	34116158
MCF7	IC50	=	1200.0	nM	5.92	Antiproliferative activity against human MCF-7 cells assessed as inhibition of p...	34116158
BALB/3T3	IC50	=	1300.0	nM	5.89	Antiproliferative activity against mouse BALB/3T3 cells assessed as inhibition o...	34116158
Unchecked	IC50	=	6600.0	nM	5.18	Antiproliferative activity against human Lovo/DX cells assessed as inhibition of...	34116158

PubMed	DOI	Target Context	# Activities
34116158	10.1016/j.bmcl.2021.128197	Unchecked	2
34116158	10.1016/j.bmcl.2021.128197	LoVo	1
34116158	10.1016/j.bmcl.2021.128197	MCF7	1
34116158	10.1016/j.bmcl.2021.128197	A549	1
34116158	10.1016/j.bmcl.2021.128197	BALB/3T3	1

Data from ChEMBL 36 via Core Engine