Compound Detail

CHEMBL1339245

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COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1339245
Phase	Preclinical
Structure Type	MOL
InChI Key	XQTWWQCHTYENDU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.4

MW (Da)

3.30

ALogP

HBA

HBD

85.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H17NO5
MW	375.38
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.44

Activity Summary

IC50 9 meas. best 5.67

EC50 6 meas. best 6.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.13	6.13	737.0	1
Streptokinase A CHEMBL1293228	EC50	6.09	6.09	810.0	1
Unchecked CHEMBL612545	IC50	5.67	4.9783	2150.0	6
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	IC50	5.51	5.26	3110.0	2
Protein RecA CHEMBL1741171	EC50	5.28	5.28	5290.0	1
Streptococcus CHEMBL612313	EC50	5.2	5.2	6349.0	1
Unchecked CHEMBL612545	EC50	4.86	4.78	13857.0	2
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.64	4.64	23100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptococcus sp. 'group A'	EC50	=	737.0	nM	6.13	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	810.0	nM	6.09	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	2150.0	nM	5.67	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
NACHT, LRR and PYD domains-containing protein 3	IC50	=	3110.0	nM	5.51	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi...	-
Protein RecA	EC50	=	5290.0	nM	5.28	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Streptococcus	EC50	=	6349.0	nM	5.2	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	IC50	=	8080.0	nM	5.09	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	8198.0	nM	5.09	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
NACHT, LRR and PYD domains-containing protein 3	IC50	=	9700.0	nM	5.01	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i...	-
Unchecked	IC50	=	12933.0	nM	4.89	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Unchecked	EC50	=	13857.0	nM	4.86	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	20122.0	nM	4.7	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	21500.0	nM	4.67	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Apoptotic protease-activating factor 1	IC50	=	23100.0	nM	4.64	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	35100.0	nM	4.46	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-

Data from ChEMBL 36 via Core Engine