Compound Detail
CHEMBL2023989
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Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL2023989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZIAIBCFVUIGPT-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
6.61
ALogP
7
HBA
2
HBD
141.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.8
Ki 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 5B CHEMBL5817 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 5B | Ki | = | 3400.0 | nM | 5.47 | Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domai... | 22148584 |
| Signal transducer and activator of transcription 3 | Ki | = | 7900.0 | nM | 5.1 | Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the int... | 22148584 |
| Signal transducer and activator of transcription 3 | IC50 | = | 15800.0 | nM | 4.8 | Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-Gp... | 23968501 |
| MV4-11 | IC50 | = | 51000.0 | nM | 4.29 | Cytotoxicity against human MV4-11 cells expressing STAT5 after 48 hrs by alamar ... | 22148584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148584 | 10.1021/jm200720n | Signal transducer and activator of transcription 5A | 4 |
| 22148584 | 10.1021/jm200720n | Unchecked | 2 |
| 23968501 | 10.1021/jm3017255 | Signal transducer and activator of transcription 3 | 2 |
| 22148584 | 10.1021/jm200720n | Signal transducer and activator of transcription 5B | 1 |
| 22148584 | 10.1021/jm200720n | Signal transducer and activator of transcription 3 | 1 |
| 22148584 | 10.1021/jm200720n | Signal transducer and activator of transcription 1-alpha/beta | 1 |
| 22148584 | 10.1021/jm200720n | MV4-11 | 1 |
| 22148584 | 10.1021/jm200720n | K562 | 1 |
| 22148584 | 10.1021/jm200720n | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine