Compound Detail

CHEMBL4871687

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CNC(=S)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC)c(=O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871687
Phase	Preclinical
Structure Type	MOL
InChI Key	NDMWIPKEKWQOJV-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

2.86

ALogP

HBA

HBD

80.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.7	8.7	2.0	1
BALB/3T3 CHEMBL613876	IC50	8.09	8.09	8.2	1
LoVo CHEMBL614721	IC50	8.02	8.02	9.6	1
MCF7 CHEMBL387	IC50	7.8	7.8	16.0	1
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2.0	nM	8.7	Antiproliferative activity against human A549 cells assessed as inhibition of pr...	34116158
BALB/3T3	IC50	=	8.2	nM	8.09	Antiproliferative activity against mouse BALB/3T3 cells assessed as inhibition o...	34116158
LoVo	IC50	=	9.6	nM	8.02	Antiproliferative activity against human LoVo cells assessed as inhibition of pr...	34116158
MCF7	IC50	=	16.0	nM	7.8	Antiproliferative activity against human MCF-7 cells assessed as inhibition of p...	34116158
Unchecked	IC50	=	1000.0	nM	6.0	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