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Compound Detail

CHEMBL1395615

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c1ccc(N=Nc2ccc3cccccc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1395615
Phase Preclinical
Structure Type MOL
InChI Key FILMYAMPKWRDQD-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
5.21
ALogP
2
HBA
0
HBD
24.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2
MW 232.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.67

Activity Summary

EC50 4 meas. best 6.11
IC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.11 5.5575 771.0 4
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.34 5.34 4590.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.86 4.86 13900.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.65 4.65 22300.0 1
Caspase-3
CHEMBL2334
 IC50 4.61 4.61 24500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 771.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
Unchecked EC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Sentrin-specific protease 7 IC50 = 4590.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 6294.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
Unchecked EC50 = 11000.0 nM 4.96 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
Sentrin-specific protease 6 IC50 = 13900.0 nM 4.86 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 22300.0 nM 4.65 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 24500.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine