Compound Detail

CHEMBL5290384

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CCc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5290384
Phase	Preclinical
Structure Type	MOL
InChI Key	AJJKQUJCJHTURC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

4.59

ALogP

HBA

HBD

101.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.71	8.71	1.9	1
HepG2 CHEMBL395	IC50	7.83	7.83	14.8	1
HT-29 CHEMBL384	IC50	7.78	7.78	16.5	1
GES1 CHEMBL4296415	IC50	7.53	7.53	29.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1.93	nM	8.71	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	36599264
HepG2	IC50	=	14.75	nM	7.83	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	36599264
HT-29	IC50	=	16.53	nM	7.78	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	36599264
GES1	IC50	=	29.76	nM	7.53	Cytotoxicity against human GES1 cells assessed as reduction in cell viability in...	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