Compound Detail

CHEMBL299853

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O=C1C=C(Nc2ccccc2)c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL299853
Phase	Preclinical
Structure Type	MOL
InChI Key	NMSRYZBDOYDJBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

249.3

MW (Da)

2.91

ALogP

HBA

HBD

46.2

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C16H11NO2
MW	249.27
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	0.20

Activity Summary

IC50 11 meas. best 5.83

EC50 4 meas. best 6.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.14	6.14	723.0	1
SUMO-activating enzyme CHEMBL2095174	IC50	5.83	5.255	1470.0	2
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.75	5.75	1766.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.65	5.65	2230.0	1
Streptokinase A CHEMBL1293228	EC50	5.61	5.61	2443.0	1
Unchecked CHEMBL612545	IC50	5.45	5.0825	3530.0	4
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.24	5.24	5800.0	1
Streptococcus CHEMBL612313	EC50	5.05	5.05	8862.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.03	5.03	9450.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	4.91	4.91	12200.0	1
Caspase-3 CHEMBL2334	IC50	4.73	4.73	18600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	723.0	nM	6.14	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
SUMO-activating enzyme	IC50	=	1470.0	nM	5.83	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Streptococcus sp. 'group A'	EC50	=	1766.0	nM	5.75	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Apoptotic protease-activating factor 1	IC50	=	2230.0	nM	5.65	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Streptokinase A	EC50	=	2443.0	nM	5.61	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	3530.0	nM	5.45	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Sentrin-specific protease 6	IC50	=	5800.0	nM	5.24	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	6874.0	nM	5.16	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Streptococcus	EC50	=	8862.0	nM	5.05	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Sentrin-specific protease 8	IC50	=	9450.0	nM	5.03	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	12290.0	nM	4.91	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Sentrin-specific protease 7	IC50	=	12200.0	nM	4.91	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	15547.0	nM	4.81	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Caspase-3	IC50	=	18600.0	nM	4.73	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
SUMO-activating enzyme	IC50	=	20730.0	nM	4.68	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-

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
11356112	10.1021/jm000447i	Receptor-type tyrosine-protein phosphatase C	1
28112927	10.1021/acs.jmedchem.6b01849	Acetylcholinesterase	1
28112927	10.1021/acs.jmedchem.6b01849	No relevant target	1

Data from ChEMBL 36 via Core Engine