Compound Detail

CHEMBL1533366

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1533366
Phase	Preclinical
Structure Type	MOL
InChI Key	MSIIQGRNGMMSTR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

348.4

MW (Da)

2.86

ALogP

HBA

HBD

100.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H16N4O3
MW	348.36
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.07

Activity Summary

IC50 7 meas. best 6.41

EC50 6 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.41	5.915	388.0	2
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.0	6.0	992.0	1
Streptokinase A CHEMBL1293228	EC50	5.99	5.99	1031.0	1
Streptococcus CHEMBL612313	EC50	5.52	5.52	2992.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	5.48	5.48	3297.0	1
Streptococcus pneumoniae CHEMBL347	IC50	5.42	5.2933	3800.0	3
Unchecked CHEMBL612545	EC50	5.38	5.315	4140.0	2
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.23	5.23	5840.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	4.54	4.54	29120.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	388.0	nM	6.41	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Streptococcus sp. 'group A'	EC50	=	992.0	nM	6.0	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	1031.0	nM	5.99	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	2992.0	nM	5.52	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Large ribosomal subunit protein eL19A	EC50	=	3297.0	nM	5.48	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Unchecked	IC50	=	3810.0	nM	5.42	PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin...	-
Streptococcus pneumoniae	IC50	=	3800.0	nM	5.42	Antibacterial activity against Streptococcus pneumoniae ATCC 700904	32146051
Unchecked	EC50	=	4140.0	nM	5.38	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Streptococcus pneumoniae	IC50	=	5400.0	nM	5.27	Antibacterial activity against Streptococcus pneumoniae ATCC BAA1663	32146051
Unchecked	EC50	=	5580.0	nM	5.25	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
DNA damage-inducible transcript 3 protein	IC50	=	5840.0	nM	5.23	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Streptococcus pneumoniae	IC50	=	6400.0	nM	5.19	Antibacterial activity against Streptococcus pneumoniae ATCC 49617	32146051
Sphingosine 1-phosphate receptor 2	IC50	=	29120.0	nM	4.54	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-

Literature References

PubMed	DOI	Target Context	# Activities
32146051	10.1016/j.bmcl.2020.127071	Streptococcus pneumoniae	3

Data from ChEMBL 36 via Core Engine