Compound Detail

CHEMBL1711590

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O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1711590
Phase	Preclinical
Structure Type	MOL
InChI Key	ASNZTVAKQDBAGG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.1

MW (Da)

4.13

ALogP

HBA

HBD

50.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.35	5.35	4490.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.23	5.23	5940.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.22	5.22	6000.0	1
Caspase-3 CHEMBL2334	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sentrin-specific protease 7	IC50	=	4490.0	nM	5.35	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 8	IC50	=	5940.0	nM	5.23	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 6	IC50	=	6000.0	nM	5.22	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Caspase-3	IC50	=	19000.0	nM	4.72	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-

PubMed	DOI	Target Context	# Activities
23318905	10.1016/j.ejmech.2012.12.026	NAD-dependent protein deacetylase sirtuin-1	2

Data from ChEMBL 36 via Core Engine