Compound Detail
CHEMBL1684875
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C(N)=O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL1684875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHWKBLYJPQGFLA-YDAXCOIMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
750.9
MW (Da)
5.47
ALogP
7
HBA
6
HBD
203.5
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Kd 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL5402 | Kd | 7.92 | 7.92 | 12.0 | 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 | = | 12.0 | nM | 7.92 | Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by su... | 21216604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21216604 | 10.1016/j.bmc.2010.12.010 | Signal transducer and activator of transcription 3 | 4 |
| 21216604 | 10.1016/j.bmc.2010.12.010 | Caco-2 | 2 |
Data from ChEMBL 36 via Core Engine