Compound Detail

CHEMBL5394782

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(N2CC(Cn3cc(COC(=O)[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)nn3)OC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5394782
Phase	Preclinical
Structure Type	MOL
InChI Key	RAVFFXCHCVLZEG-QPQNGPOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

586.7

MW (Da)

6.19

ALogP

HBA

HBD

95.8

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.14	5.14	7160.0	1
HeLa CHEMBL399	IC50	5.11	5.11	7760.0	1
T-24 CHEMBL614774	IC50	4.73	4.73	18750.0	1
HepG2 CHEMBL395	IC50	4.51	4.51	31030.0	1
L02 CHEMBL4296457	IC50	4.51	4.51	31050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	7160.0	nM	5.14	Anticancer activity against human MGC-803 cells assessed as inhibition of cell g...	38389893
HeLa	IC50	=	7760.0	nM	5.11	Anticancer activity against human HeLa cells assessed as inhibition of cell grow...	38389893
T-24	IC50	=	18750.0	nM	4.73	Anticancer activity against human T-24 cells assessed as inhibition of cell grow...	38389893
HepG2	IC50	=	31030.0	nM	4.51	Anticancer activity against human HepG2 cells assessed as inhibition of cell gro...	38389893
L02	IC50	=	31050.0	nM	4.51	Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc...	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