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Compound Detail

CHEMBL4746031

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O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)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 CHEMBL4746031
Phase Preclinical
Structure Type MOL
InChI Key AJNPQBGORGGVKZ-OAQYLSRUSA-N
5
Targets
17
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

638.6
MW (Da)
5.83
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.18
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 C30H27F5N2O6S
MW 638.61
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.92

Activity Summary

IC50 17 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 6.43 5.5515 370.0 13
Signal transducer and activator of transcription 3
CHEMBL5402
 IC50 6.28 6.28 520.0 1
Signal transducer and activator of transcription 1/ 3
CHEMBL3885638
 IC50 5.58 5.58 2610.0 1
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9300.0 1
Signal transducer and activator of transcription 1
CHEMBL1667670
 IC50 4.92 4.92 12000.0 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 = 370.0 nM 6.43 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 500.0 nM 6.3 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
Signal transducer and activator of transcription 3 IC50 = 520.0 nM 6.28 Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... 33352047
Signal transducer and activator of transcription 3 IC50 = 546.0 nM 6.26 In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... -
Signal transducer and activator of transcription 3 IC50 = 583.0 nM 6.23 In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... -
Signal transducer and activator of transcription 3 IC50 = 800.0 nM 6.1 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 1200.0 nM 5.92 Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residue... 38008341
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 1/ 3 IC50 = 2610.0 nM 5.58 Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... 33352047
Signal transducer and activator of transcription 3 IC50 = 6200.0 nM 5.21 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 6800.0 nM 5.17 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 8600.0 nM 5.07 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
Unchecked IC50 = 9300.0 nM 5.03 Inhibition of oligonucleotide [32P]-labelled 5'-AGATTTCTAGGAATTCAA probe binding... 33352047
Signal transducer and activator of transcription 1 IC50 = 12000.0 nM 4.92 Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... 33352047
Signal transducer and activator of transcription 3 IC50 = 20300.0 nM 4.69 Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... 38008341
Signal transducer and activator of transcription 3 IC50 = 23000.0 nM 4.64 Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagg... 38008341
Signal transducer and activator of transcription 3 IC50 = 32600.0 nM 4.49 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 MDA-MB-231 1
33352047 10.1021/acs.jmedchem.0c01705 MDA-MB-468 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