Compound Detail
CHEMBL2431952
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Cc1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Basic Information
| ChEMBL ID | CHEMBL2431952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLDRNTLPZBKFCA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
716.7
MW (Da)
7.57
ALogP
5
HBA
2
HBD
115.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OCI-AML2 CHEMBL2366220 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OCI-AML2 | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human OCI-AML2 cells assessed as cell viability after 72 hr... | 23968501 |
| NON-PROTEIN TARGET | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human MDA468 cells assessed as cell viability after 72 hrs ... | 23968501 |
| DU-145 | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... | 23968501 |
| Signal transducer and activator of transcription 3 | IC50 | = | 11800.0 | nM | 4.93 | Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-Gp... | 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