Compound Detail

CHEMBL5403636

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CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OCc3cn(CC4CN(c5ccc(F)cc5)C(=O)O4)nn3)CCC[C@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5403636
Phase	Preclinical
Structure Type	MOL
InChI Key	JWDNDKGLZCMJKI-KDHULTEUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

574.7

MW (Da)

6.32

ALogP

HBA

HBD

86.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.9	4.9	12700.0	1
L02 CHEMBL4296457	IC50	4.38	4.38	41630.0	1
HepG2 CHEMBL395	IC50	4.34	4.34	45800.0	1
HeLa CHEMBL399	IC50	4.33	4.33	46740.0	1
T-24 CHEMBL614774	IC50	4.26	4.26	55110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	12700.0	nM	4.9	Anticancer activity against human MGC-803 cells assessed as inhibition of cell g...	38389893
L02	IC50	=	41630.0	nM	4.38	Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc...	38389893
HepG2	IC50	=	45800.0	nM	4.34	Anticancer activity against human HepG2 cells assessed as inhibition of cell gro...	38389893
HeLa	IC50	=	46740.0	nM	4.33	Anticancer activity against human HeLa cells assessed as inhibition of cell grow...	38389893
T-24	IC50	=	55110.0	nM	4.26	Anticancer activity against human T-24 cells assessed as inhibition of cell grow...	38389893

PubMed	DOI	Target Context	# Activities
38389893	10.1039/d3md00550j	HeLa	1
38389893	10.1039/d3md00550j	HepG2	1
38389893	10.1039/d3md00550j	MGC-803	1
38389893	10.1039/d3md00550j	T-24	1
38389893	10.1039/d3md00550j	L02	1

Data from ChEMBL 36 via Core Engine