Compound Detail
CHEMBL2431986
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Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL2431986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDXMTQMYJLDYAZ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
6.33
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.77
Ki 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | Ki | = | 8300.0 | nM | 5.08 | Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit... | - |
| Signal transducer and activator of transcription 3 | IC50 | = | 17000.0 | nM | 4.77 | Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-Gp... | 23968501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23968501 | 10.1021/jm3017255 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine