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Compound Detail

CHEMBL1426692

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N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1426692
Phase Preclinical
Structure Type MOL
InChI Key BGYDUWHYSPAIGF-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.83
ALogP
8
HBA
3
HBD
142.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N6O2S
MW 358.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 6.07
EC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 6.07 5.74 860.0 2
Fructose-bisphosphate aldolase
CHEMBL1287620
 IC50 5.09 5.09 8029.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.08 5.08 8260.0 1
Protein RecA
CHEMBL1741171
 EC50 5.04 5.04 9140.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.97 4.97 10600.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.93 4.93 11800.0 1
Caspase-3
CHEMBL2334
 IC50 4.47 4.47 33700.0 1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 4.36 4.36 44079.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 860.0 nM 6.07 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
SUMO-activating enzyme IC50 = 3920.0 nM 5.41 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Fructose-bisphosphate aldolase IC50 = 8029.0 nM 5.09 PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... -
Sentrin-specific protease 6 IC50 = 8260.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Protein RecA EC50 = 9140.0 nM 5.04 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sentrin-specific protease 8 IC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 11800.0 nM 4.93 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 33700.0 nM 4.47 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 44079.0 nM 4.36 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche... -

Data from ChEMBL 36 via Core Engine