Compound Detail

CHEMBL1596475

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CCOC(=O)c1ccc(Nc2cc3ccccc3c(O)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1596475
Phase	Preclinical
Structure Type	MOL
InChI Key	XDYOENSWOAWNLC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.3

MW (Da)

3.86

ALogP

HBA

HBD

71.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.18

EC50 1 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.18	5.18	6630.0	1
Caspase-3 CHEMBL2334	IC50	5.08	5.08	8270.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.06	5.06	8780.0	1
Protein RecA CHEMBL1741171	EC50	5.04	5.04	9120.0	1
Unchecked CHEMBL612545	IC50	5.02	4.58	9480.0	2
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.0	5.0	10100.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	4.97	4.97	10750.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	4.87	4.87	13600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sentrin-specific protease 6	IC50	=	6630.0	nM	5.18	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Caspase-3	IC50	=	8270.0	nM	5.08	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Apoptotic protease-activating factor 1	IC50	=	8780.0	nM	5.06	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Protein RecA	EC50	=	9120.0	nM	5.04	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	9480.0	nM	5.02	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Sentrin-specific protease 7	IC50	=	10100.0	nM	5.0	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
M-phase inducer phosphatase 2	IC50	=	10750.0	nM	4.97	Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 ...	25703307
Sentrin-specific protease 8	IC50	=	13600.0	nM	4.87	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	72330.0	nM	4.14	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-

PubMed	DOI	Target Context	# Activities
25703307	10.1016/j.bmc.2015.01.043	M-phase inducer phosphatase 2	1

Data from ChEMBL 36 via Core Engine