Compound Detail

CHEMBL5089730

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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1cccc(CN[C@H]3CCc4cc(OC)c(OC)c(OC)c4-c4ccc(SC)c(=O)cc43)n1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5089730
Phase	Preclinical
Structure Type	MOL
InChI Key	YRAIIDIFCSKQOS-PXLJZGITSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

850.1

MW (Da)

8.19

ALogP

HBA

HBD

126.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.11	8.11	7.7	1
LoVo CHEMBL614721	IC50	7.55	7.55	27.9	1
A549 CHEMBL392	IC50	7.33	7.33	47.3	1
BALB/3T3 CHEMBL613876	IC50	7.3	7.3	50.3	1
Unchecked CHEMBL612545	IC50	6.4	6.4	399.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	7.7	nM	8.11	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34592435
LoVo	IC50	=	27.9	nM	7.55	Antiproliferative activity against human LoVo cells assessed as inhibition of ce...	34592435
A549	IC50	=	47.3	nM	7.33	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34592435
BALB/3T3	IC50	=	50.3	nM	7.3	Cytotoxicity against mouse BALB/3T3 cells assessed as reduction in cell viabilit...	34592435
Unchecked	IC50	=	399.6	nM	6.4	Antiproliferative activity against human Lovo/DX cells assessed as inhibition of...	34592435

PubMed	DOI	Target Context	# Activities
34592435	10.1016/j.bmcl.2021.128382	Unchecked	2
34592435	10.1016/j.bmcl.2021.128382	A549	1
34592435	10.1016/j.bmcl.2021.128382	MCF7	1
34592435	10.1016/j.bmcl.2021.128382	LoVo	1
34592435	10.1016/j.bmcl.2021.128382	BALB/3T3	1

Data from ChEMBL 36 via Core Engine