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Compound Detail

CHEMBL267160

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COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267160
Phase Preclinical
Structure Type MOL
InChI Key IVRLAVIATUXSQY-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
2.56
ALogP
7
HBA
1
HBD
103.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4O4
MW 350.33
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 5 meas. best 5.96
EC50 3 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 5.96 5.322 1100.0 5
Unchecked
CHEMBL612545
 EC50 4.88 4.86 13259.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase IC50 = 1100.0 nM 5.96 Inhibition of Photinus pyralis luciferase 18363348
Luciferin 4-monooxygenase IC50 = 3200.0 nM 5.5 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Luciferin 4-monooxygenase IC50 = 5400.0 nM 5.27 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Luciferin 4-monooxygenase IC50 = 10000.0 nM 5.0 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Unchecked EC50 = 13259.0 nM 4.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase IC50 = 13300.0 nM 4.88 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Unchecked EC50 = 13929.0 nM 4.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 14588.0 nM 4.84 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 6
18363348 10.1021/jm701302v Unchecked 2

Data from ChEMBL 36 via Core Engine