Compound Detail
CHEMBL2172014
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Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2172014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEAOHUCEWQKGOA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
5.51
ALogP
7
HBA
2
HBD
142.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.35
Ki 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 4.73 | 4.73 | 18700.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | IC50 | 4.35 | 4.35 | 45000.0 | 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 | = | 18700.0 | nM | 4.73 | Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosi... | 22650325 |
| Signal transducer and activator of transcription 3 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overex... | 22650325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22650325 | 10.1021/jm300207s | Signal transducer and activator of transcription 3 | 2 |
Data from ChEMBL 36 via Core Engine