Compound Detail

CHEMBL1707033

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COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1707033
Phase	Preclinical
Structure Type	MOL
InChI Key	BGVBMPDMXJVVSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.3

MW (Da)

3.70

ALogP

HBA

HBD

63.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.83

EC50 1 meas. best 5.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	5.87	5.87	1340.0	1
Unchecked CHEMBL612545	IC50	5.83	5.83	1470.0	1
Caspase-3 CHEMBL2334	IC50	5.73	5.73	1880.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.66	5.66	2190.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.61	5.61	2450.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.6	5.6	2500.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	5.28	5.28	5250.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.6	4.6	24871.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	1340.0	nM	5.87	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	1470.0	nM	5.83	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Caspase-3	IC50	=	1880.0	nM	5.73	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Sentrin-specific protease 7	IC50	=	2190.0	nM	5.66	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 8	IC50	=	2450.0	nM	5.61	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Apoptotic protease-activating factor 1	IC50	=	2500.0	nM	5.6	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
M-phase inducer phosphatase 2	IC50	=	5250.0	nM	5.28	Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 ...	25703307
Tyrosyl-DNA phosphodiesterase 2	IC50	=	24871.0	nM	4.6	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-

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