Compound Detail

CHEMBL5193923

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CC(C)=CC[C@@H](OC(=O)C(=O)CC1CC1)C1=CC(=O)c2c(O)ccc(O)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5193923
Phase	Preclinical
Structure Type	MOL
InChI Key	AMGQMFQEBMIIPO-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.4

MW (Da)

3.04

ALogP

HBA

HBD

118.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MUGMel2 CHEMBL4630714	IC50	5.5	5.5	3200.0	1
Unchecked CHEMBL612545	IC50	5.5	5.5	3200.0	1
WM164 CHEMBL4630701	IC50	5.31	5.31	4900.0	1
HEK-293T CHEMBL3706568	IC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3200.0	nM	5.5	Antitumor activity against human WM9 cells assessed as reduction in cell viabili...	35367708
MUGMel2	IC50	=	3200.0	nM	5.5	Antitumor activity against human MUG-Mel2 cells assessed as reduction in cell vi...	35367708
WM164	IC50	=	4900.0	nM	5.31	Antitumor activity against human WM164 cells assessed as reduction in cell viabi...	35367708
HEK-293T	IC50	=	5400.0	nM	5.27	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	35367708

PubMed	DOI	Target Context	# Activities
35367708	10.1016/j.ejmech.2022.114314	Unchecked	1
35367708	10.1016/j.ejmech.2022.114314	WM164	1
35367708	10.1016/j.ejmech.2022.114314	MUGMel2	1
35367708	10.1016/j.ejmech.2022.114314	HEK-293T	1

Data from ChEMBL 36 via Core Engine