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Compound Detail

CHEMBL1508847

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O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1508847
Phase Preclinical
Structure Type MOL
InChI Key PLHJCQICLZZWLN-MDDLVQQVSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
1.96
ALogP
6
HBA
2
HBD
108.0
PSA (Ų)
0.59
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 C14H11NO6S2
MW 353.38
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 6.42
EC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.42 5.3567 377.2 3
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.95 5.405 1120.0 2
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.98 4.98 10441.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.63 4.63 23256.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.52 4.52 30400.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.44 4.44 36600.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.04 4.04 91800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 377.24 nM 6.42 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
SUMO-activating enzyme IC50 = 1120.0 nM 5.95 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Unchecked IC50 = 3309.0 nM 5.48 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
RNA-binding protein pos-1 EC50 = 10441.0 nM 4.98 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
SUMO-activating enzyme IC50 = 13670.0 nM 4.86 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Zinc finger protein mex-5 EC50 = 23256.0 nM 4.63 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Intestinal-type alkaline phosphatase IC50 = 30400.0 nM 4.52 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Apoptotic protease-activating factor 1 IC50 = 36600.0 nM 4.44 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 67100.0 nM 4.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 91800.0 nM 4.04 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine