Compound Detail

CHEMBL5543019

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CC(C)=C/C=C/C1=C(C(CC=C(C)C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(=O)c2c(O)ccc(O)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5543019
Phase	Preclinical
Structure Type	MOL
InChI Key	FZDDZMNDOCUXFI-FNORWQNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.6

MW (Da)

5.69

ALogP

HBA

HBD

149.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SBcl2 CHEMBL4630702	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	IC50	6.3	6.26	500.0	2
MUGMel2 CHEMBL4630714	IC50	6.16	6.16	700.0	1
WM164 CHEMBL4630701	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SBcl2	IC50	=	300.0	nM	6.52	Antiproliferative activity against human SBcl2 cells assessed as inhibition of c...	38458106
Unchecked	IC50	=	500.0	nM	6.3	Antiproliferative activity against human FS-1 [Human leukemia] cells assessed as...	38458106
Unchecked	IC50	=	600.0	nM	6.22	Antiproliferative activity against human WM9 cells assessed as inhibition of cel...	38458106
MUGMel2	IC50	=	700.0	nM	6.16	Antiproliferative activity against human MUG-Mel2 cells assessed as inhibition o...	38458106
WM164	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human WM164 cells assessed as inhibition of c...	38458106

PubMed	DOI	Target Context	# Activities
38458106	10.1016/j.ejmech.2024.116249	Unchecked	2
38458106	10.1016/j.ejmech.2024.116249	SBcl2	1
38458106	10.1016/j.ejmech.2024.116249	WM164	1
38458106	10.1016/j.ejmech.2024.116249	MUGMel2	1

Data from ChEMBL 36 via Core Engine