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

CHEMBL1421255

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
Cc1ccc(/C=C/c2nc(O)c3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1421255
Phase Preclinical
Structure Type MOL
InChI Key MBJSUONJTWIBKH-ZHACJKMWSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
3.81
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.76
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 C17H14N2O
MW 262.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.70

Activity Summary

IC50 7 meas. best 6.39
EC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 8
CHEMBL1741207
 IC50 6.39 6.105 403.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.1 6.1 788.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.02 6.02 961.0 1
Caspase-3
CHEMBL2334
 IC50 6.0 6.0 999.0 1
Unchecked
CHEMBL612545
 EC50 5.35 5.09 4449.0 2
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1
CAL-27
CHEMBL1075408
 IC50 4.84 4.84 14600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 8 IC50 = 403.0 nM 6.39 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 7 IC50 = 788.0 nM 6.1 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 961.0 nM 6.02 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 999.0 nM 6.0 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 8 IC50 = 1500.0 nM 5.82 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 4449.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 14000.0 nM 4.85 Cytotoxicity against human normal oral epithelial cell assessed as reduction in ... 36796126
CAL-27 IC50 = 14600.0 nM 4.84 Cytotoxicity against human CAL-27 cells assessed as reduction in cell viability ... 36796126
Unchecked EC50 = 14831.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Literature References

PubMed DOI Target Context # Activities
38784470 10.1039/d3md00600j HT-29 2
38784470 10.1039/d3md00600j U-87 MG 2
38784470 10.1039/d3md00600j MCF7 2
38784470 10.1039/d3md00600j A2780 2
38784470 10.1039/d3md00600j NCI-H460 2
38784470 10.1039/d3md00600j A-431 2
38784470 10.1039/d3md00600j DU-145 2
38784470 10.1039/d3md00600j BE(2)-C 2
38784470 10.1039/d3md00600j Unchecked 2
38784470 10.1039/d3md00600j MIA PaCa-2 2
38784470 10.1039/d3md00600j MCF-10A 2
36796126 10.1016/j.bmc.2023.117193 CAL-27 1
36796126 10.1016/j.bmc.2023.117193 Unchecked 1

Data from ChEMBL 36 via Core Engine