Compound Detail
CHEMBL1684877
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2cccc(C(N)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL1684877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXLHZEMMIDHLKG-YDAXCOIMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
830.8
MW (Da)
5.24
ALogP
8
HBA
7
HBD
250.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.21
Ki 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL5402 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | IC50 | 4.21 | 4.21 | 62000.0 | 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 | = | 15000.0 | nM | 4.82 | Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tag... | 21216604 |
| Signal transducer and activator of transcription 3 | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed... | 21216604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21216604 | 10.1016/j.bmc.2010.12.010 | Signal transducer and activator of transcription 3 | 2 |
Data from ChEMBL 36 via Core Engine