Compound Detail

CHEMBL5072494

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COc1cc(CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5072494
Phase	Preclinical
Structure Type	MOL
InChI Key	VNZBPKDJRDPWBX-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 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.15	8.15	7.1	1
MCF7 CHEMBL387	IC50	8.09	8.09	8.2	1
LoVo CHEMBL614721	IC50	7.27	7.27	53.3	1
Unchecked CHEMBL612545	IC50	7.07	7.07	85.6	1
BALB/3T3 CHEMBL613876	IC50	6.41	6.41	385.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	7.1	nM	8.15	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34592435
MCF7	IC50	=	8.2	nM	8.09	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34592435
LoVo	IC50	=	53.3	nM	7.27	Antiproliferative activity against human LoVo cells assessed as inhibition of ce...	34592435
Unchecked	IC50	=	85.6	nM	7.07	Antiproliferative activity against human Lovo/DX cells assessed as inhibition of...	34592435
BALB/3T3	IC50	=	385.2	nM	6.41	Cytotoxicity against mouse BALB/3T3 cells assessed as reduction in cell viabilit...	34592435

PubMed	DOI	Target Context	# Activities
34592435	10.1016/j.bmcl.2021.128382	ADMET	4
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