Compound Detail
CHEMBL2172013
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(S(=O)(=O)OCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2172013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKDNKNWZOBYQME-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
5.39
ALogP
6
HBA
2
HBD
121.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.37
Ki 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 4.3 | 4.3 | 50000.0 | 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 | = | 43000.0 | nM | 4.37 | Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overex... | 22650325 |
| Signal transducer and activator of transcription 3 | IC50 | = | 43000.0 | nM | 4.37 | Binding affinity to Stat3 (unknown origin) using hSIE as probe preincubated for ... | 23968501 |
| Signal transducer and activator of transcription 3 | Ki | = | 50000.0 | nM | 4.3 | Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosi... | 22650325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22650325 | 10.1021/jm300207s | Signal transducer and activator of transcription 3 | 2 |
| 23968501 | 10.1021/jm3017255 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine