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Compound Detail

CHEMBL1447284

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COc1ccc(N=Nc2ccc(O)c3ncccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1447284
Phase Preclinical
Structure Type MOL
InChI Key LEJMWBSDWKDHTF-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
4.36
ALogP
5
HBA
1
HBD
67.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O2
MW 279.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.68

Activity Summary

EC50 8 meas. best 6.72
IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.72 6.72 191.0 1
Unchecked
CHEMBL612545
 EC50 5.78 5.11 1653.0 5
Streptococcus
CHEMBL612313
 EC50 5.6 5.6 2499.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.25 5.25 5640.0 1
Beta-galactosidase
CHEMBL1293264
 EC50 4.61 4.61 24550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 191.0 nM 6.72 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1653.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Streptococcus EC50 = 2499.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Kappa-type opioid receptor IC50 = 5640.0 nM 5.25 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 6709.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 7890.0 nM 5.1 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 8211.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Beta-galactosidase EC50 = 24550.0 nM 4.61 PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym... -
Unchecked EC50 = 38600.0 nM 4.41 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -

Data from ChEMBL 36 via Core Engine