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Compound Detail

CHEMBL1561488

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O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1561488
Phase Preclinical
Structure Type MOL
InChI Key XMCMXKHHENQFKE-ZROIWOOFSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
2.91
ALogP
7
HBA
3
HBD
120.1
PSA (Ų)
0.48
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 C18H14N2O6S2
MW 418.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.85

Activity Summary

IC50 7 meas. best 5.93
EC50 3 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.93 5.0967 1180.0 3
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.84 5.345 1460.0 2
No relevant target
CHEMBL2362975
 IC50 5.27 5.27 5348.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.83 4.83 14700.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.56 4.56 27600.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.18 4.18 66200.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.07 4.07 84900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1180.0 nM 5.93 PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... -
SUMO-activating enzyme IC50 = 1460.0 nM 5.84 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
No relevant target IC50 = 5348.0 nM 5.27 PubChem BioAssay. Counterscreen for molecules that bind rCAG RNA repeats: fluore... -
Unchecked IC50 = 10108.0 nM 5.0 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
SUMO-activating enzyme IC50 = 14260.0 nM 4.85 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Envelope glycoprotein gp160 IC50 = 14700.0 nM 4.83 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Alkaline phosphatase, germ cell type EC50 = 27600.0 nM 4.56 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Unchecked IC50 = 43511.0 nM 4.36 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Intestinal-type alkaline phosphatase EC50 = 66200.0 nM 4.18 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 84900.0 nM 4.07 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine