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Compound Detail

CHEMBL1993780

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Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1993780
Phase Preclinical
Structure Type MOL
InChI Key OCCKQEHFGGLPHK-KEBDBYFISA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
2.20
ALogP
8
HBA
4
HBD
136.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5O4S
MW 411.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 4 meas. best 5.77
EC50 3 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.77 5.1 1710.0 2
Eukaryotic translation initiation factor 4H
CHEMBL1293274
 IC50 5.32 5.32 4815.0 1
Polyadenylate-binding protein 1
CHEMBL1293286
 IC50 4.34 4.34 46000.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.32 4.32 47800.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.3 4.3 49700.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 1710.0 nM 5.77 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Eukaryotic translation initiation factor 4H IC50 = 4815.0 nM 5.32 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -
SUMO-activating enzyme IC50 = 37100.0 nM 4.43 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Polyadenylate-binding protein 1 IC50 = 46000.0 nM 4.34 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 47800.0 nM 4.32 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 49700.0 nM 4.3 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Intestinal-type alkaline phosphatase EC50 = 66000.0 nM 4.18 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine