Compound Detail

CHEMBL1598762

Enter ChEMBL ID:

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

COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1598762
Phase	Preclinical
Structure Type	MOL
InChI Key	KNIHFXMFUCCLGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

432.3

MW (Da)

4.26

ALogP

HBA

HBD

66.9

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18BrNO5
MW	432.27
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	0.02

Activity Summary

IC50 14 meas. best 6.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.57	5.6125	269.8	4
SUMO-activating enzyme CHEMBL2095174	IC50	6.38	5.635	420.0	2
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.52	5.52	2990.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	5.45	5.45	3525.0	1
Serine/threonine-protein phosphatase CHEMBL1293265	IC50	5.23	5.23	5924.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.13	5.13	7370.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	4.84	4.84	14300.0	1
Caspase-3 CHEMBL2334	IC50	4.62	4.62	23900.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	4.45	4.45	35600.0	1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164	IC50	4.28	4.28	52139.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	269.81	nM	6.57	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
SUMO-activating enzyme	IC50	=	420.0	nM	6.38	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Unchecked	IC50	=	1131.0	nM	5.95	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Sentrin-specific protease 7	IC50	=	2990.0	nM	5.52	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	3525.0	nM	5.45	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Unchecked	IC50	=	4230.0	nM	5.37	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Serine/threonine-protein phosphatase	IC50	=	5924.0	nM	5.23	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Apoptotic protease-activating factor 1	IC50	=	7370.0	nM	5.13	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
SUMO-activating enzyme	IC50	=	12790.0	nM	4.89	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Sentrin-specific protease 6	IC50	=	14300.0	nM	4.84	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Caspase-3	IC50	=	23900.0	nM	4.62	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Unchecked	IC50	=	27500.0	nM	4.56	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c...	-
Sentrin-specific protease 8	IC50	=	35600.0	nM	4.45	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ...	-
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	52139.0	nM	4.28	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche...	-

Data from ChEMBL 36 via Core Engine