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

CHEMBL1483847

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
O=[N+]([O-])c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1483847
Phase Preclinical
Structure Type MOL
InChI Key XJIPBORERCFIIP-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

284.2
MW (Da)
3.05
ALogP
5
HBA
1
HBD
115.0
PSA (Ų)
0.59
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 C13H8N4O4
MW 284.23
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.35

Activity Summary

IC50 9 meas. best 5.38
EC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 5.38 5.38 4200.0 1
Collagenase 3
CHEMBL280
 IC50 4.92 4.92 12000.0 1
Unchecked
CHEMBL612545
 EC50 4.92 4.9 11951.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.77 4.77 17000.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.63 4.63 23300.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.61 4.61 24800.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 4.6 4.6 25000.0 1
Caspase-3
CHEMBL2334
 IC50 4.57 4.57 27200.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.56 4.56 27400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 4200.0 nM 5.38 Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues... 31874775
Unchecked EC50 = 11951.0 nM 4.92 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Collagenase 3 IC50 = 12000.0 nM 4.92 Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residue... 31874775
Unchecked EC50 = 13159.0 nM 4.88 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Sentrin-specific protease 7 IC50 = 17000.0 nM 4.77 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Matrix metalloproteinase-9 IC50 = 23300.0 nM 4.63 Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues... 31874775
Sentrin-specific protease 8 IC50 = 24800.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Neutrophil collagenase IC50 = 25000.0 nM 4.6 Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues)... 31874775
Caspase-3 IC50 = 27200.0 nM 4.57 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 6 IC50 = 27400.0 nM 4.56 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -

Literature References

PubMed DOI Target Context # Activities
22264761 10.1016/j.bmc.2011.12.041 Unchecked 1
- 10.1007/s00044-012-0375-5 Leishmania major 1
31874775 10.1016/j.bmc.2019.115257 72 kDa type IV collagenase 1
31874775 10.1016/j.bmc.2019.115257 Neutrophil collagenase 1
31874775 10.1016/j.bmc.2019.115257 Matrix metalloproteinase-9 1
31874775 10.1016/j.bmc.2019.115257 Collagenase 3 1
31874775 10.1016/j.bmc.2019.115257 Unchecked 1

Data from ChEMBL 36 via Core Engine