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Compound Detail

CHEMBL1343697

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c1ccc2nc(-c3ccc(-n4ccnc4)cc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1343697
Phase Preclinical
Structure Type MOL
InChI Key ZNEWQILZPOPECE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
4.09
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.55
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 C18H13N3
MW 271.32
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.77

Activity Summary

IC50 8 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.26 5.26 5470.0 1
Protein skinhead-1
CHEMBL2146298
 IC50 5.1 4.73 7870.0 2
Caspase-3
CHEMBL2334
 IC50 5.05 5.05 8830.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.97 4.97 10800.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.88 4.88 13100.0 1
Unchecked
CHEMBL612545
 IC50 4.63 4.57 23510.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 5470.0 nM 5.26 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Protein skinhead-1 IC50 = 7870.0 nM 5.1 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -
Caspase-3 IC50 = 8830.0 nM 5.05 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 6 IC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 13100.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 23510.0 nM 4.63 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 31000.0 nM 4.51 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Protein skinhead-1 IC50 = 43630.0 nM 4.36 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -

Data from ChEMBL 36 via Core Engine