Compound Detail

CHEMBL4558718

Enter ChEMBL ID:

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

Cc1ccc(-n2cc(CNC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4558718
Phase	Preclinical
Structure Type	MOL
InChI Key	SMGCLUWHAZVTKN-FNUMBKHLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

658.9

MW (Da)

6.15

ALogP

HBA

HBD

120.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.88	4.88	13280.0	1
A549 CHEMBL392	IC50	4.48	4.48	33150.0	1
NCI-H460 CHEMBL396	IC50	4.46	4.46	34880.0	1
T-24 CHEMBL614774	IC50	4.46	4.46	34490.0	1
HepG2 CHEMBL395	IC50	4.43	4.43	37290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	13280.0	nM	4.88	Inhibition of NFkappaB (unknown origin) expressed in human A549 cells co-transfe...	31057738
A549	IC50	=	33150.0	nM	4.48	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	31057738
T-24	IC50	=	34490.0	nM	4.46	Cytotoxicity against human T24 cells after 48 hrs by MTT assay	31057738
NCI-H460	IC50	=	34880.0	nM	4.46	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	31057738
HepG2	IC50	=	37290.0	nM	4.43	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	31057738

PubMed	DOI	Target Context	# Activities
31057738	10.1039/C8MD00620B	A549	2
31057738	10.1039/C8MD00620B	Unchecked	2
31057738	10.1039/C8MD00620B	HepG2	1
31057738	10.1039/C8MD00620B	T-24	1
31057738	10.1039/C8MD00620B	L02	1
31057738	10.1039/C8MD00620B	NCI-H460	1

Data from ChEMBL 36 via Core Engine