Compound Detail
CHEMBL2431994
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Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(C(F)(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2431994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQHAOPWVXKORDM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
7.89
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.99
Ki 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 4.6 | 4.6 | 25000.0 | 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 | = | 5100.0 | nM | 5.29 | Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit... | - |
| Signal transducer and activator of transcription 3 | IC50 | = | 10200.0 | nM | 4.99 | Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-Gp... | 23968501 |
| NON-PROTEIN TARGET | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human MDA468 cells assessed as cell viability after 72 hrs ... | 23968501 |
| DU-145 | IC50 | = | 19000.0 | nM | 4.72 | Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... | 23968501 |
| OCI-AML2 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human OCI-AML2 cells assessed as cell viability after 72 hr... | 23968501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23968501 | 10.1021/jm3017255 | OCI-AML2 | 1 |
| 23968501 | 10.1021/jm3017255 | NON-PROTEIN TARGET | 1 |
| 23968501 | 10.1021/jm3017255 | DU-145 | 1 |
| 23968501 | 10.1021/jm3017255 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine