Compound Detail

CHEMBL1373577

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Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1373577
Phase	Preclinical
Structure Type	MOL
InChI Key	ICGLGYCHUQDWMB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

263.3

MW (Da)

3.21

ALogP

HBA

HBD

46.2

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13NO2
MW	263.30
Aromatic Rings	2
Heavy Atoms	20

Activity Summary

IC50 9 meas. best 5.83

EC50 8 meas. best 6.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.35	5.37	451.0	2
Unchecked CHEMBL612545	EC50	6.35	5.3875	451.0	4
Protein RecA CHEMBL1741171	EC50	6.0	6.0	999.0	1
Unchecked CHEMBL612545	IC50	5.83	5.235	1492.0	4
Heat shock factor protein 1 CHEMBL5313	EC50	5.15	5.15	7041.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	4.87	4.87	13500.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	4.67	4.67	21600.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.58	4.58	26243.0	1
Caspase-3 CHEMBL2334	IC50	4.51	4.51	31000.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	4.43	4.43	36700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent molecular chaperone HSP82	EC50	=	451.0	nM	6.35	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	451.0	nM	6.35	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Protein RecA	EC50	=	999.0	nM	6.0	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	1492.0	nM	5.83	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	EC50	=	4519.0	nM	5.34	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	6793.0	nM	5.17	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Heat shock factor protein 1	EC50	=	7041.0	nM	5.15	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-
Unchecked	IC50	=	7136.0	nM	5.15	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Unchecked	IC50	=	8860.0	nM	5.05	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Unchecked	IC50	=	12240.0	nM	4.91	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Sentrin-specific protease 6	IC50	=	13500.0	nM	4.87	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	EC50	=	20545.0	nM	4.69	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Sentrin-specific protease 8	IC50	=	21600.0	nM	4.67	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	26243.0	nM	4.58	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Caspase-3	IC50	=	31000.0	nM	4.51	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Sentrin-specific protease 7	IC50	=	36700.0	nM	4.43	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
ATP-dependent molecular chaperone HSP82	EC50	=	40683.0	nM	4.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-

Literature References

PubMed	DOI	Target Context	# Activities
28112927	10.1021/acs.jmedchem.6b01849	Cocaine esterase	2
28112927	10.1021/acs.jmedchem.6b01849	Liver carboxylesterase 1	2
28112927	10.1021/acs.jmedchem.6b01849	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine