Compound Detail

CHEMBL5285927

Enter ChEMBL ID:

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

Cc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3)ccc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5285927
Phase	Preclinical
Structure Type	MOL
InChI Key	IQVYTEICNSTDSK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

4.20

ALogP

HBA

HBD

101.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.42	8.42	3.8	1
HT-29 CHEMBL384	IC50	8.19	8.19	6.4	1
HepG2 CHEMBL395	IC50	7.95	7.95	11.3	1
GES1 CHEMBL4296415	IC50	7.44	7.44	36.5	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.99	6.99	102.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3.81	nM	8.42	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	36599264
HT-29	IC50	=	6.4	nM	8.19	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	36599264
HepG2	IC50	=	11.3	nM	7.95	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	36599264
GES1	IC50	=	36.54	nM	7.44	Cytotoxicity against human GES1 cells assessed as reduction in cell viability in...	36599264
Bromodomain-containing protein 4	IC50	=	102.6	nM	6.99	Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay	36599264

PubMed	DOI	Target Context	# Activities
36599264	10.1016/j.bmc.2022.117152	Bromodomain-containing protein 4	2
36599264	10.1016/j.bmc.2022.117152	MCF7	1
36599264	10.1016/j.bmc.2022.117152	HepG2	1
36599264	10.1016/j.bmc.2022.117152	HT-29	1
36599264	10.1016/j.bmc.2022.117152	GES1	1

Data from ChEMBL 36 via Core Engine