Compound Detail
CHEMBL4575382
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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)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL4575382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBICZHLVBCLHSV-VUCLUUCHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
835.8
MW (Da)
2.76
ALogP
7
HBA
7
HBD
244.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6450.0 | 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 | = | 14.0 | nM | 7.85 | Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues... | 31747516 |
| Unchecked | IC50 | = | 6450.0 | nM | 5.19 | Antiproliferative activity against human MOLM16 cells assessed as reduction in c... | 31747516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Protein cereblon/STAT3 | 8 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Unchecked | 3 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 2 | 3 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 3 | 3 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 5A | 3 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 1-alpha/beta | 3 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 6 | 3 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Protein cereblon/STAT6 | 2 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Protein cereblon/STAT5B | 2 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Protein cereblon/STAT5A | 2 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Protein cereblon/STAT4 | 2 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Protein cereblon/STAT2 | 2 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Protein cereblon/STAT1 | 2 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Signal transducer and activator of transcription 3 | 1 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | SU-DHL-1 | 1 |
| 31747516 | 10.1021/acs.jmedchem.9b01530 | Unchecked | 1 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | SU-DHL-1 | 1 |
| 34141084 | 10.1021/acsmedchemlett.1c00155 | Signal transducer and activator of transcription 4 | 1 |
Data from ChEMBL 36 via Core Engine