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Compound Detail

CHEMBL259103

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c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259103
Phase Preclinical
Structure Type MOL
InChI Key FGCJHEWQIHNJMD-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
4.56
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.54
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 C18H12N2O
MW 272.31
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 6.4
EC50 4 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 6.4 5.862 400.0 5
Unchecked
CHEMBL612545
 EC50 6.2 5.8575 636.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase IC50 = 400.0 nM 6.4 Inhibition of Photinus pyralis luciferase 18363348
Unchecked EC50 = 636.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 694.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 974.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Luciferin 4-monooxygenase IC50 = 1400.0 nM 5.85 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 1600.0 nM 5.8 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Luciferin 4-monooxygenase IC50 = 2100.0 nM 5.68 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Luciferin 4-monooxygenase IC50 = 2600.0 nM 5.58 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Unchecked EC50 = 8760.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Literature References

PubMed DOI Target Context # Activities
18363348 10.1021/jm701302v Luciferin 4-monooxygenase 5
18363348 10.1021/jm701302v Unchecked 2

Data from ChEMBL 36 via Core Engine