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Compound Detail

CHEMBL429335

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Brc1ccc(-c2nc(-c3ccccn3)no2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429335
Phase Preclinical
Structure Type MOL
InChI Key MWRCJQDUIXMGTI-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

292.1
MW (Da)
3.15
ALogP
5
HBA
0
HBD
65.0
PSA (Ų)
0.73
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 C11H6BrN3O2
MW 292.09
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -2.36

Activity Summary

IC50 8 meas. best 5.58
EC50 1 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 EC50 5.67 5.67 2140.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 5.58 5.236 2600.0 5
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1
Protein skinhead-1
CHEMBL2146298
 IC50 4.45 4.295 35800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid EC50 = 2140.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Luciferin 4-monooxygenase IC50 = 2600.0 nM 5.58 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 3200.0 nM 5.5 Inhibition of Photinus pyralis luciferase 18363348
Luciferin 4-monooxygenase IC50 = 5100.0 nM 5.29 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Luciferin 4-monooxygenase IC50 = 12000.0 nM 4.92 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay 18363348
Luciferin 4-monooxygenase IC50 = 13000.0 nM 4.89 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Protein skinhead-1 IC50 = 35800.0 nM 4.45 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -
Protein skinhead-1 IC50 = 72100.0 nM 4.14 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -

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