Compound Detail

CHEMBL5075481

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COc1ccc(CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5075481
Phase	Preclinical
Structure Type	MOL
InChI Key	SKSLWTXSYJQIFK-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.6

MW (Da)

4.95

ALogP

HBA

HBD

86.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	8.06	8.06	8.8	1
MCF7 CHEMBL387	IC50	7.99	7.99	10.3	1
A549 CHEMBL392	IC50	7.97	7.97	10.8	1
BALB/3T3 CHEMBL613876	IC50	7.97	7.97	10.8	1
Unchecked CHEMBL612545	IC50	7.16	7.16	69.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	8.8	nM	8.06	Antiproliferative activity against human LoVo cells assessed as inhibition of ce...	34592435
MCF7	IC50	=	10.3	nM	7.99	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34592435
A549	IC50	=	10.8	nM	7.97	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34592435
BALB/3T3	IC50	=	10.8	nM	7.97	Cytotoxicity against mouse BALB/3T3 cells assessed as reduction in cell viabilit...	34592435
Unchecked	IC50	=	69.4	nM	7.16	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