Compound Detail

CHEMBL1522941

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Oc1nc(Nc2ccc(F)cc2)cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1522941
Phase	Preclinical
Structure Type	MOL
InChI Key	PEHOEPBOSMZVKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

3.82

ALogP

HBA

HBD

45.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.08

EC50 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M-phase inducer phosphatase 2 CHEMBL4804	IC50	6.08	6.08	830.0	1
SUMO-activating enzyme CHEMBL2095174	IC50	5.95	5.71	1120.0	2
Protein RecA CHEMBL1741171	EC50	5.92	5.92	1210.0	1
Unchecked CHEMBL612545	IC50	5.84	5.84	1460.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.52	5.52	2990.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.42	5.42	3760.0	1
Caspase-3 CHEMBL2334	IC50	5.32	5.32	4770.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.22	5.22	6030.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.15	5.15	7050.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	5.12	5.12	7657.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M-phase inducer phosphatase 2	IC50	=	830.0	nM	6.08	Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 ...	25703307
SUMO-activating enzyme	IC50	=	1120.0	nM	5.95	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Protein RecA	EC50	=	1210.0	nM	5.92	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	1460.0	nM	5.84	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Sentrin-specific protease 6	IC50	=	2990.0	nM	5.52	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
SUMO-activating enzyme	IC50	=	3380.0	nM	5.47	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Apoptotic protease-activating factor 1	IC50	=	3760.0	nM	5.42	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Caspase-3	IC50	=	4770.0	nM	5.32	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Sentrin-specific protease 8	IC50	=	6030.0	nM	5.22	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 7	IC50	=	7050.0	nM	5.15	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	7657.0	nM	5.12	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
25703307	10.1016/j.bmc.2015.01.043	M-phase inducer phosphatase 2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine