Compound Detail

CHEMBL5397679

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COc1cc(N2CC(Cn3cc(COC(=O)[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)nn3)OC2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5397679
Phase	Preclinical
Structure Type	MOL
InChI Key	MSWKKTKBDZFRNC-ZXAWHRNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

646.8

MW (Da)

6.21

ALogP

HBA

HBD

114.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	4.91	4.91	12200.0	1
HeLa CHEMBL399	IC50	4.78	4.78	16640.0	1
L02 CHEMBL4296457	IC50	4.64	4.64	22720.0	1
MGC-803 CHEMBL3706566	IC50	4.61	4.61	24760.0	1
HepG2 CHEMBL395	IC50	4.49	4.49	32310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	12200.0	nM	4.91	Anticancer activity against human T-24 cells assessed as inhibition of cell grow...	38389893
HeLa	IC50	=	16640.0	nM	4.78	Anticancer activity against human HeLa cells assessed as inhibition of cell grow...	38389893
L02	IC50	=	22720.0	nM	4.64	Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc...	38389893
MGC-803	IC50	=	24760.0	nM	4.61	Anticancer activity against human MGC-803 cells assessed as inhibition of cell g...	38389893
HepG2	IC50	=	32310.0	nM	4.49	Anticancer activity against human HepG2 cells assessed as inhibition of cell gro...	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