Compound Detail

CHEMBL4846321

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CNc1ccc2c(cc1=O)[C@@H](NC(=S)NC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)CCc1cc(OC)c(OC)c(OC)c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846321
Phase	Preclinical
Structure Type	MOL
InChI Key	HEHGVVJMEANVQR-SCWXLNNGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

659.8

MW (Da)

3.27

ALogP

HBA

HBD

138.0

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.82	7.82	15.0	1
LoVo CHEMBL614721	IC50	7.5	7.5	32.0	1
A549 CHEMBL392	IC50	7.16	7.16	70.0	1
BALB/3T3 CHEMBL613876	IC50	6.36	6.36	440.0	1
Unchecked CHEMBL612545	IC50	5.28	5.28	5300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	15.0	nM	7.82	Antiproliferative activity against human MCF-7 cells assessed as inhibition of p...	34116158
LoVo	IC50	=	32.0	nM	7.5	Antiproliferative activity against human LoVo cells assessed as inhibition of pr...	34116158
A549	IC50	=	70.0	nM	7.16	Antiproliferative activity against human A549 cells assessed as inhibition of pr...	34116158
BALB/3T3	IC50	=	440.0	nM	6.36	Antiproliferative activity against mouse BALB/3T3 cells assessed as inhibition o...	34116158
Unchecked	IC50	=	5300.0	nM	5.28	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	4
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
34116158	10.1016/j.bmcl.2021.128197	ADMET	1

Data from ChEMBL 36 via Core Engine