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Compound Detail

CHEMBL260342

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CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260342
Phase Preclinical
Structure Type MOL
InChI Key CRNZRYXEPNJZIM-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.85
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.79
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 C15H14N2O3S
MW 302.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.50

Activity Summary

EC50 6 meas. best 6.64
IC50 6 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.64 6.175 231.0 2
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 6.19 5.53 650.0 5
Nucleic Acid
CHEMBL345
 EC50 6.01 6.01 970.0 1
BJ
CHEMBL614358
 EC50 5.75 5.5233 1791.0 3
Unchecked
CHEMBL612545
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 231.0 nM 6.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase IC50 = 650.0 nM 6.19 Inhibition of Photinus pyralis luciferase 18363348
Nucleic Acid EC50 = 970.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
BJ EC50 = 1791.0 nM 5.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 1972.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2427.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Luciferin 4-monooxygenase IC50 = 3600.0 nM 5.44 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Unchecked IC50 = 3800.0 nM 5.42 Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay 18363348
Luciferin 4-monooxygenase IC50 = 4000.0 nM 5.4 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 4200.0 nM 5.38 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Luciferin 4-monooxygenase IC50 = 5700.0 nM 5.24 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
BJ EC50 = 6318.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

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