Compound Detail

CHEMBL1998302

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O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1998302
Phase	Preclinical
Structure Type	MOL
InChI Key	FKIZXQTYONDVEX-QQTULTPQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

432.5

MW (Da)

3.76

ALogP

HBA

HBD

112.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H16N2O5S
MW	432.46
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-0.71

Activity Summary

IC50 15 meas. best 6.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sentrin-specific protease 6 CHEMBL1741215	IC50	6.13	6.13	743.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.01	6.01	967.0	1
Unchecked CHEMBL612545	IC50	5.99	5.755	1031.0	2
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.86	5.86	1380.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.79	5.675	1630.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.78	5.78	1647.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	5.73	5.73	1876.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.69	5.69	2060.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.5	5.5	3150.0	1
Caspase-3 CHEMBL2334	IC50	5.35	5.35	4500.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.0	5.0	10100.0	1
Phospholipase A2 CHEMBL4426	IC50	4.46	4.46	34700.0	1
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL3964	IC50	4.34	4.34	45530.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sentrin-specific protease 6	IC50	=	743.0	nM	6.13	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Heat shock protein HSP 90-alpha	IC50	=	967.0	nM	6.01	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
Unchecked	IC50	=	1031.0	nM	5.99	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Sentrin-specific protease 8	IC50	=	1380.0	nM	5.86	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Hexokinase HKDC1	IC50	=	1630.0	nM	5.79	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	1647.02	nM	5.78	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	1876.0	nM	5.73	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Sentrin-specific protease 7	IC50	=	2060.0	nM	5.69	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Hexokinase HKDC1	IC50	=	2740.0	nM	5.56	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	IC50	=	3050.0	nM	5.52	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Apoptotic protease-activating factor 1	IC50	=	3150.0	nM	5.5	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Caspase-3	IC50	=	4500.0	nM	5.35	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Cysteine protease ATG4B	IC50	=	10100.0	nM	5.0	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Phospholipase A2	IC50	=	34700.0	nM	4.46	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	IC50	=	45530.0	nM	4.34	PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-...	-

Data from ChEMBL 36 via Core Engine