Compound Detail

CHEMBL417727

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Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL417727
Phase	Preclinical
Structure Type	MOL
InChI Key	HENHQTJCDFNZOI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

223.2

MW (Da)

2.31

ALogP

HBA

HBD

60.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H9NO2
MW	223.23
Aromatic Rings	2
Heavy Atoms	17
NP-Likeness	0.12

Activity Summary

IC50 25 meas. best 6.7

EC50 16 meas. best 6.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-cell CHEMBL614309	IC50	6.7	6.7	200.0	1
Unchecked CHEMBL612545	IC50	6.4	5.3233	401.0	6
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	6.4	6.02	400.0	2
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.34	6.34	460.0	1
Procathepsin L CHEMBL3837	IC50	6.22	6.22	600.0	1
Dihydrolipoyl dehydrogenase CHEMBL3988585	IC50	6.17	6.17	670.0	1
Streptokinase A CHEMBL1293228	EC50	6.12	6.12	754.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	6.12	6.12	768.0	1
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex CHEMBL3988584	IC50	6.1	6.1	788.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	5.88	5.88	1335.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.87	5.87	1364.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	EC50	5.86	5.86	1380.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.81	5.81	1560.0	1
Protein S100-A4 CHEMBL2362976	EC50	5.8	5.8	1600.0	1
Unchecked CHEMBL612545	EC50	5.65	5.3533	2230.0	3
BJ CHEMBL614358	EC50	5.59	5.51	2579.0	4
Neuropeptide Y receptor type 2 CHEMBL4018	IC50	5.37	5.37	4245.0	1
Neuropeptide Y receptor type 1 CHEMBL4777	IC50	5.34	5.34	4542.0	1
Tyrosine-protein phosphatase non-receptor type 13 CHEMBL2976	IC50	5.33	5.33	4700.0	1
Streptococcus CHEMBL612313	EC50	5.31	5.31	4946.0	1
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL3964	IC50	5.29	5.29	5138.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.29	5.29	5080.0	1
Cathepsin S CHEMBL2954	IC50	5.22	5.22	6000.0	1
Protein RecA CHEMBL1741171	EC50	5.2	5.2	6360.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	5.04	5.04	9088.0	1
Mothers against decapentaplegic homolog 3 CHEMBL1293258	IC50	5.0	5.0	9894.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163	EC50	4.92	4.92	12090.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 CHEMBL2095162	EC50	4.91	4.91	12350.0	1
Nuclear receptor coactivator 3 CHEMBL1293301	IC50	4.84	4.84	14600.0	1
Phospholipase A2 CHEMBL4426	IC50	4.31	4.31	48800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-cell	IC50	=	200.0	nM	6.7	In vitro inhibition of human T-cell proliferation	11356112
Unchecked	IC50	=	401.0	nM	6.4	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Receptor-type tyrosine-protein phosphatase C	IC50	=	400.0	nM	6.4	In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros...	11356112
Streptococcus sp. 'group A'	EC50	=	460.0	nM	6.34	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Procathepsin L	IC50	=	600.0	nM	6.22	Inhibitory concentration against Cathepsin L	11356112
Unchecked	IC50	=	643.0	nM	6.19	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Dihydrolipoyl dehydrogenase	IC50	=	670.0	nM	6.17	Inhibition Assay: The assay was performed in a manner similar to that described ...	-
Streptokinase A	EC50	=	754.0	nM	6.12	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Apoptotic protease-activating factor 1	IC50	=	768.0	nM	6.12	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex	IC50	=	788.0	nM	6.1	Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The a...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	1335.0	nM	5.88	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
G-protein coupled receptor 55	IC50	=	1364.05	nM	5.87	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	EC50	=	1380.0	nM	5.86	PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect h...	-
Cysteine protease ATG4B	IC50	=	1560.0	nM	5.81	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Protein S100-A4	EC50	=	1600.0	nM	5.8	Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo...	-
Unchecked	EC50	=	2230.0	nM	5.65	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Receptor-type tyrosine-protein phosphatase C	IC50	=	2300.0	nM	5.64	Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10m...	11356112
BJ	EC50	=	2579.0	nM	5.59	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	2800.0	nM	5.55	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
BJ	EC50	=	3120.0	nM	5.51	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Literature References

PubMed	DOI	Target Context	# Activities
11356112	10.1021/jm000447i	Receptor-type tyrosine-protein phosphatase C	2
11356112	10.1021/jm000447i	T-cell	2
11356112	10.1021/jm000447i	Tyrosine-protein phosphatase non-receptor type 13	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
11356112	10.1021/jm000447i	Tyrosine-protein phosphatase non-receptor type 1	1
11356112	10.1021/jm000447i	Cathepsin B	1
11356112	10.1021/jm000447i	Procathepsin L	1
11356112	10.1021/jm000447i	Cathepsin S	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine