Compound Detail
CHEMBL3358610
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CN(CC(=O)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Basic Information
| ChEMBL ID | CHEMBL3358610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPHWHQZYZAEFDS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
656.7
MW (Da)
6.23
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Ki 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Signal transducer and activator of transcription 5B CHEMBL5817 | Ki | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human K562 cells assessed as reduction in cell viability af... | 25419444 |
| Signal transducer and activator of transcription 5B | Ki | = | 11500.0 | nM | 4.94 | Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction com... | 25419444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25419444 | 10.1021/ml500165r | K562 | 1 |
| 25419444 | 10.1021/ml500165r | Signal transducer and activator of transcription 5B | 1 |
Data from ChEMBL 36 via Core Engine