Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL259784

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(C(=O)NC(=O)Nc2cc(C)ccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259784
Phase Preclinical
Structure Type MOL
InChI Key COHNLJWJOJWBLD-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.36
ALogP
4
HBA
2
HBD
80.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3O3
MW 285.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

IC50 8 meas. best 6.43
EC50 3 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 6.43 6.15 370.0 5
Unchecked
CHEMBL612545
 EC50 6.43 6.16 367.0 3
Unchecked
CHEMBL612545
 IC50 5.16 5.16 6900.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.08 5.08 8410.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.0 5.0 9990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 367.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase IC50 = 370.0 nM 6.43 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Luciferin 4-monooxygenase IC50 = 410.0 nM 6.39 Inhibition of Photinus pyralis luciferase 18363348
Unchecked EC50 = 533.0 nM 6.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Luciferin 4-monooxygenase IC50 = 980.0 nM 6.01 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Luciferin 4-monooxygenase IC50 = 1000.0 nM 6.0 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 1200.0 nM 5.92 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Unchecked EC50 = 1674.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 6900.0 nM 5.16 Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay 18363348
X-box-binding protein 1 IC50 = 8410.0 nM 5.08 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 9990.0 nM 5.0 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -

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