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Compound Detail

CHEMBL1422078

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Cc1ccccc1N=Nc1ccc(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1422078
Phase Preclinical
Structure Type MOL
InChI Key AWCWBBFCPBMIAW-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
4.66
ALogP
4
HBA
1
HBD
57.8
PSA (Ų)
0.68
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 C16H13N3O
MW 263.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.69

Activity Summary

EC50 13 meas. best 7.16
IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 7.16 7.16 69.0 1
Streptococcus
CHEMBL612313
 EC50 6.36 6.36 437.0 1
BJ
CHEMBL614358
 EC50 6.17 5.2875 677.0 4
Unchecked
CHEMBL612545
 EC50 5.69 5.1333 2032.0 6
Kappa-type opioid receptor
CHEMBL237
 IC50 5.39 5.39 4110.0 1
Beta-galactosidase
CHEMBL1293264
 EC50 4.52 4.52 30100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 69.0 nM 7.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 437.0 nM 6.36 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
BJ EC50 = 677.0 nM 6.17 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 2032.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 2890.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Kappa-type opioid receptor IC50 = 4110.0 nM 5.39 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 5812.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 6641.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7927.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
BJ EC50 = 10365.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 12718.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 15134.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Beta-galactosidase EC50 = 30100.0 nM 4.52 PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym... -
Unchecked EC50 = 46774.0 nM 4.33 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -

Data from ChEMBL 36 via Core Engine