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Compound Detail

CHEMBL473735

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COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473735
Phase Preclinical
Structure Type MOL
InChI Key VNLYWXSBBWPODL-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.42
ALogP
5
HBA
0
HBD
57.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2O3
MW 282.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

IC50 9 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5150
 IC50 7.27 6.065 54.0 2
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 6.82 6.3933 150.0 6
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase IC50 = 54.0 nM 7.27 Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non... 19215089
Luciferin 4-monooxygenase IC50 = 150.0 nM 6.82 Inhibition of Photinus pyralis luciferase 18363348
Luciferin 4-monooxygenase IC50 = 200.0 nM 6.7 Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompet... 19215089
Luciferin 4-monooxygenase IC50 = 300.0 nM 6.52 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 400.0 nM 6.4 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Luciferin 4-monooxygenase IC50 = 1100.0 nM 5.96 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Luciferin 4-monooxygenase IC50 = 1100.0 nM 5.96 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay 18363348
Luciferin 4-monooxygenase IC50 = 13900.0 nM 4.86 Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by non... 19215089

Literature References

PubMed DOI Target Context # Activities
18363348 10.1021/jm701302v Luciferin 4-monooxygenase 5
19215089 10.1021/jm8014525 Luciferin 4-monooxygenase 5
18363348 10.1021/jm701302v Unchecked 2

Data from ChEMBL 36 via Core Engine