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Compound Detail

CHEMBL5592262

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O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592262
Phase Preclinical
Structure Type MOL
InChI Key VPZCOFCROGWLOY-JOCHJYFZSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

647.6
MW (Da)
5.06
ALogP
6
HBA
1
HBD
116.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F5N5O4S
MW 647.63
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.29

Activity Summary

IC50 9 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 6.42 5.54 380.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal transducer and activator of transcription 3 IC50 = 380.0 nM 6.42 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 660.0 nM 6.18 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 663.0 nM 6.18 In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... -
Signal transducer and activator of transcription 3 IC50 = 1500.0 nM 5.82 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 4800.0 nM 5.32 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 5500.0 nM 5.26 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 6000.0 nM 5.22 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 8800.0 nM 5.06 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 40000.0 nM 4.4 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341

Literature References

PubMed DOI Target Context # Activities
38008341 10.1016/j.bmcl.2023.129565 Signal transducer and activator of transcription 3 11
38008341 10.1016/j.bmcl.2023.129565 Unchecked 3
38008341 10.1016/j.bmcl.2023.129565 JAK2-STAT3 1

Data from ChEMBL 36 via Core Engine