Compound Detail
CHEMBL3358611
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CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL3358611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMYVQFXKGYPZLQ-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
767.2
MW (Da)
8.46
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Kd 2 meas. best 7.38
Ki 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 5B CHEMBL5817 | Kd | 7.38 | 7.38 | 42.0 | 1 |
| Signal transducer and activator of transcription 5B CHEMBL5817 | Ki | 6.84 | 6.84 | 145.8 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | Kd | 6.54 | 6.54 | 287.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 5B | Kd | = | 42.0 | nM | 7.38 | Binding affinity to full-length His-tagged STAT5B (unknown origin) by surface pl... | 25419444 |
| Signal transducer and activator of transcription 5B | Ki | = | 145.8 | nM | 6.84 | Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction com... | 25419444 |
| Signal transducer and activator of transcription 3 | Kd | = | 287.0 | nM | 6.54 | Binding affinity to full-length His-tagged STAT3 (unknown origin) by surface pla... | 25419444 |
| MV4-11 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... | 25419444 |
| K562 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human K562 cells assessed as reduction in cell viability af... | 25419444 |
| MDA-MB-231 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 25419444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25419444 | 10.1021/ml500165r | Unchecked | 5 |
| 25419444 | 10.1021/ml500165r | K562 | 5 |
| 25419444 | 10.1021/ml500165r | MDA-MB-231 | 3 |
| 25419444 | 10.1021/ml500165r | Signal transducer and activator of transcription 3 | 3 |
| 25419444 | 10.1021/ml500165r | Signal transducer and activator of transcription 5B | 2 |
| 25419444 | 10.1021/ml500165r | ADMET | 2 |
| 25419444 | 10.1021/ml500165r | MV4-11 | 1 |
| 25419444 | 10.1021/ml500165r | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 25419444 | 10.1021/ml500165r | Tyrosine-protein kinase ABL1 | 1 |
| 25419444 | 10.1021/ml500165r | JAK2/JAK1 | 1 |
Data from ChEMBL 36 via Core Engine