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Compound Detail

CHEMBL265686

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c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265686
Phase Preclinical
Structure Type MOL
InChI Key POAKEIXFPDIYHH-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
3.95
ALogP
4
HBA
0
HBD
51.8
PSA (Ų)
0.55
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 C17H11N3O
MW 273.30
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.49

Activity Summary

IC50 12 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 7.0 6.744 100.0 5
Unchecked
CHEMBL612545
 IC50 6.34 5.3383 460.0 6
Krueppel-like factor 5
CHEMBL1293249
 IC50 6.1 6.1 797.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase IC50 = 100.0 nM 7.0 Inhibition of Photinus pyralis luciferase 18363348
Luciferin 4-monooxygenase IC50 = 200.0 nM 6.7 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 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 = 220.0 nM 6.66 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Luciferin 4-monooxygenase IC50 = 220.0 nM 6.66 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Unchecked IC50 = 460.0 nM 6.34 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 730.0 nM 6.14 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Krueppel-like factor 5 IC50 = 797.55 nM 6.1 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 3200.0 nM 5.5 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 11300.0 nM 4.95 Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay 18363348
Unchecked IC50 = 25000.0 nM 4.6 Inhibition of Renilla reniformis luciferase 18363348
Unchecked IC50 = 31911.0 nM 4.5 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -

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