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Compound Detail

CHEMBL4778873

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O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778873
Phase Preclinical
Structure Type MOL
InChI Key PRLVPYXUDLHWQA-HXUWFJFHSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

639.6
MW (Da)
5.23
ALogP
6
HBA
2
HBD
128.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26F5N3O6S
MW 639.60
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.95

Activity Summary

IC50 15 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 6.57 5.6777 270.0 13
Signal transducer and activator of transcription 3
CHEMBL5402
 IC50 6.42 6.42 380.0 1
Signal transducer and activator of transcription 1/ 3
CHEMBL3885638
 IC50 5.84 5.84 1460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal transducer and activator of transcription 3 IC50 = 270.0 nM 6.57 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 350.0 nM 6.46 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 380.0 nM 6.42 Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... 33352047
Signal transducer and activator of transcription 3 IC50 = 384.0 nM 6.42 In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... -
Signal transducer and activator of transcription 3 IC50 = 600.0 nM 6.22 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 664.0 nM 6.18 In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... -
Signal transducer and activator of transcription 3 IC50 = 1000.0 nM 6.0 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 1200.0 nM 5.92 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 1/ 3 IC50 = 1460.0 nM 5.84 Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... 33352047
Signal transducer and activator of transcription 3 IC50 = 2200.0 nM 5.66 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 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 = 9700.0 nM 5.01 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
Signal transducer and activator of transcription 3 IC50 = 15800.0 nM 4.8 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
Signal transducer and activator of transcription 3 IC50 = 20000.0 nM 4.7 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 27900.0 nM 4.55 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341

Literature References

PubMed DOI Target Context # Activities
38008341 10.1016/j.bmcl.2023.129565 Signal transducer and activator of transcription 3 11
33352047 10.1021/acs.jmedchem.0c01705 Signal transducer and activator of transcription 3 1
33352047 10.1021/acs.jmedchem.0c01705 Signal transducer and activator of transcription 1/ 3 1
33352047 10.1021/acs.jmedchem.0c01705 Signal transducer and activator of transcription 1 1
33352047 10.1021/acs.jmedchem.0c01705 Unchecked 1

Data from ChEMBL 36 via Core Engine