Compound Detail
CHEMBL4538737
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CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)/C=C(\C)c2ccc(C(F)(F)P(=O)(O)O)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4538737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKOSUZNTELZISV-XZUNAFFLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
836.8
MW (Da)
3.07
ALogP
7
HBA
6
HBD
228.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 6.79 | 6.79 | 164.0 | 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 | = | 164.0 | nM | 6.79 | Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues... | 31747516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine