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

CHEMBL1379448

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=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1379448
Phase Preclinical
Structure Type MOL
InChI Key XMGBAJDKCRZPLQ-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
2.34
ALogP
8
HBA
2
HBD
116.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N7O3
MW 397.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.96

Activity Summary

IC50 11 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.84 5.79 1430.0 2
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.74 5.495 1820.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.67 5.57 2120.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.61 5.6 2430.0 2
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.92 4.92 11900.0 1
Caspase-3
CHEMBL2334
 IC50 4.78 4.78 16500.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 29900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 1430.0 nM 5.84 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1810.0 nM 5.74 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
SUMO-activating enzyme IC50 = 1820.0 nM 5.74 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Sentrin-specific protease 8 IC50 = 2120.0 nM 5.67 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 2430.0 nM 5.61 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 2550.0 nM 5.59 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 3370.0 nM 5.47 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
SUMO-activating enzyme IC50 = 5630.0 nM 5.25 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Apoptotic protease-activating factor 1 IC50 = 11900.0 nM 4.92 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Caspase-3 IC50 = 16500.0 nM 4.78 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Unchecked IC50 = 29900.0 nM 4.52 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -

Data from ChEMBL 36 via Core Engine