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Compound Detail

CHEMBL255881

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

Basic Information

ChEMBL ID CHEMBL255881
Phase Preclinical
Structure Type MOL
InChI Key TUQJXQLTYBPFIW-QXYPORFMSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.51
ALogP
5
HBA
1
HBD
70.8
PSA (Ų)
0.68
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 C13H11NO4S2
MW 309.37
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.45

Activity Summary

IC50 10 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.34 6.34 451.7 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 6.05 5.865 884.0 2
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 5.97 5.97 1068.0 1
DNA dC->dU-editing enzyme APOBEC-3A
CHEMBL1741179
 IC50 5.92 5.92 1190.0 2
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.6 5.6 2500.0 1
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 5.55 5.55 2790.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.0 5.0 10000.0 1
Bifunctional protein GlmU
CHEMBL1293297
 IC50 4.21 4.21 61420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 451.71 nM 6.34 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 884.0 nM 6.05 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -
Protein-tyrosine kinase 2-beta IC50 = 1068.0 nM 5.97 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 1190.0 nM 5.92 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 1210.0 nM 5.92 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 2080.0 nM 5.68 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2500.0 nM 5.6 Inhibition of lymphoid specific tyrosine phosphatase 18434147
Ephrin type-A receptor 4 IC50 = 2790.0 nM 5.55 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -
Intestinal-type alkaline phosphatase IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Bifunctional protein GlmU IC50 = 61420.0 nM 4.21 PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra... -

Literature References

PubMed DOI Target Context # Activities
18434147 10.1016/j.bmcl.2008.03.079 Tyrosine-protein phosphatase non-receptor type 22 1

Data from ChEMBL 36 via Core Engine