Compound Detail
CHEMBL4795233
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O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Basic Information
| ChEMBL ID | CHEMBL4795233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBMRIVDGHPQYSU-LJQANCHMSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
640.6
MW (Da)
4.62
ALogP
7
HBA
2
HBD
141.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 6.34 | 5.0425 | 458.0 | 4 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | IC50 | 6.34 | 6.34 | 460.0 | 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 | = | 460.0 | nM | 6.34 | Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... | 33352047 |
| Signal transducer and activator of transcription 3 | IC50 | = | 458.0 | nM | 6.34 | In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... | - |
| Signal transducer and activator of transcription 3 | IC50 | = | 14500.0 | nM | 4.84 | Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... | 38008341 |
| Signal transducer and activator of transcription 3 | IC50 | = | 18900.0 | nM | 4.72 | Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag... | 38008341 |
| Signal transducer and activator of transcription 3 | IC50 | = | 53400.0 | nM | 4.27 | 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 | 3 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine