Compound Detail
CHEMBL2367507
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@H](C)O
Basic Information
| ChEMBL ID | CHEMBL2367507 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WPKWXHIWEVDVDI-JJSOOWBRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
873.0
MW (Da)
-2.87
ALogP
12
HBA
10
HBD
338.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Kd 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL5402 | Kd | 7.62 | 7.62 | 24.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | Kd | = | 24.0 | nM | 7.62 | Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by su... | 21216604 |
| Signal transducer and activator of transcription 3 | IC50 | = | 300.0 | nM | 6.52 | Binding affinity to His-tagged STAT3 SH2 domain (unknown origin) using 5-FAM-GpY... | 23791367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21216604 | 10.1016/j.bmc.2010.12.010 | Signal transducer and activator of transcription 3 | 1 |
| 23791367 | 10.1016/j.bmc.2013.05.017 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine