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Compound Detail

CHEMBL1539624

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Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1539624
Phase Preclinical
Structure Type MOL
InChI Key JCDTVGMPPNKKIW-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
4.13
ALogP
6
HBA
1
HBD
76.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O3
MW 307.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.68

Activity Summary

EC50 10 meas. best 6.38
IC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.38 6.38 419.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.17 6.17 682.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.15 5.52 709.0 3
Unchecked
CHEMBL612545
 EC50 6.06 5.8167 872.0 3
Streptococcus
CHEMBL612313
 EC50 5.64 5.64 2274.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.31 5.31 4930.0 1
Beta-galactosidase
CHEMBL1293264
 EC50 4.6 4.6 25300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 419.0 nM 6.38 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 682.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 709.0 nM 6.15 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 872.0 nM 6.06 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 910.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptococcus EC50 = 2274.0 nM 5.64 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
ATP-dependent molecular chaperone HSP82 EC50 = 3311.0 nM 5.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 4427.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Kappa-type opioid receptor IC50 = 4930.0 nM 5.31 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
ATP-dependent molecular chaperone HSP82 EC50 = 11720.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Beta-galactosidase EC50 = 25300.0 nM 4.6 PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym... -

Data from ChEMBL 36 via Core Engine