Compound Detail

CHEMBL5290271

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Cc1nc2cc(-c3cc(C(C)O)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5290271
Phase	Preclinical
Structure Type	MOL
InChI Key	WWTGSPVFSLHXAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.4

MW (Da)

5.02

ALogP

HBA

HBD

75.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.7	7.7	20.1	1
GES1 CHEMBL4296415	IC50	7.51	7.51	30.8	1
HepG2 CHEMBL395	IC50	7.47	7.47	33.5	1
MCF7 CHEMBL387	IC50	7.46	7.46	34.5	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.39	6.39	406.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	20.15	nM	7.7	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	36599264
GES1	IC50	=	30.76	nM	7.51	Cytotoxicity against human GES1 cells assessed as reduction in cell viability in...	36599264
HepG2	IC50	=	33.55	nM	7.47	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	36599264
MCF7	IC50	=	34.49	nM	7.46	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	36599264
Bromodomain-containing protein 4	IC50	=	406.0	nM	6.39	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