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Compound Detail

CHEMBL405914

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COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405914
Phase Preclinical
Structure Type MOL
InChI Key DXZWNXBIUIRQRE-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.66
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.93
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 C15H16N2O3
MW 272.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.43

Activity Summary

IC50 7 meas. best 7.1
EC50 3 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 7.1 6.65 80.0 5
Unchecked
CHEMBL612545
 EC50 6.51 5.6667 307.0 3
Luciferin 4-monooxygenase
CHEMBL3701
 IC50 6.21 6.21 610.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase IC50 = 80.0 nM 7.1 Inhibition of Photinus pyralis luciferase 18363348
Luciferin 4-monooxygenase IC50 = 200.0 nM 6.7 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 250.0 nM 6.6 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Luciferin 4-monooxygenase IC50 = 280.0 nM 6.55 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Unchecked EC50 = 307.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase IC50 = 500.0 nM 6.3 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 610.0 nM 6.21 Inhibition of firefly luciferase activity 18646744
Unchecked EC50 = 1152.0 nM 5.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 14200.0 nM 4.85 Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay 18363348
Unchecked EC50 = 28205.0 nM 4.55 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
18646744 10.1021/jm8004509 Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine