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Compound Detail

CHEMBL1888528

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CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1888528
Phase Preclinical
Structure Type MOL
InChI Key APGLINRJTWKNDT-WJDWOHSUSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.05
ALogP
6
HBA
1
HBD
56.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N6
MW 284.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.60

Activity Summary

IC50 12 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.96 5.96 1100.0 1
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.8 5.305 1600.0 2
Unchecked
CHEMBL612545
 IC50 5.45 5.45 3530.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.22 5.085 6000.0 2
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 5.21 5.21 6095.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.79 4.45 16200.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.73 4.615 18800.0 2
Caspase-3
CHEMBL2334
 IC50 4.1 4.1 79300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptotic protease-activating factor 1 IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
SUMO-activating enzyme IC50 = 1600.0 nM 5.8 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Unchecked IC50 = 3530.0 nM 5.45 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Sentrin-specific protease 6 IC50 = 6000.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Serine/threonine-protein phosphatase IC50 = 6095.0 nM 5.21 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Sentrin-specific protease 6 IC50 = 11300.0 nM 4.95 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
SUMO-activating enzyme IC50 = 15460.0 nM 4.81 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Sentrin-specific protease 7 IC50 = 16200.0 nM 4.79 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 18800.0 nM 4.73 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 31700.0 nM 4.5 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 77600.0 nM 4.11 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 79300.0 nM 4.1 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine