Compound Detail

CHEMBL5081186

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CCCN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5081186
Phase	Preclinical
Structure Type	MOL
InChI Key	TYOUKOFUABWCGT-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.6

MW (Da)

4.45

ALogP

HBA

HBD

56.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	8.07	8.07	8.5	1
A549 CHEMBL392	IC50	7.94	7.94	11.6	1
MCF7 CHEMBL387	IC50	7.92	7.92	12.0	1
BALB/3T3 CHEMBL613876	IC50	7.84	7.84	14.3	1
Unchecked CHEMBL612545	IC50	7.51	7.51	31.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	8.5	nM	8.07	Antiproliferative activity against human LoVo cells assessed as inhibition of ce...	34592435
A549	IC50	=	11.6	nM	7.94	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34592435
MCF7	IC50	=	12.0	nM	7.92	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34592435
BALB/3T3	IC50	=	14.3	nM	7.84	Cytotoxicity against mouse BALB/3T3 cells assessed as reduction in cell viabilit...	34592435
Unchecked	IC50	=	31.1	nM	7.51	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