Compound Detail
CHEMBL2431956
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Basic Information
| ChEMBL ID | CHEMBL2431956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPGGWFQSJHSLSV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
770.7
MW (Da)
8.28
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 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OCI-AML2 CHEMBL2366220 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OCI-AML2 | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against human OCI-AML2 cells assessed as cell viability after 72 hr... | 23968501 |
| Signal transducer and activator of transcription 3 | IC50 | = | 9600.0 | nM | 5.02 | Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-Gp... | 23968501 |
| NON-PROTEIN TARGET | IC50 | = | 13600.0 | nM | 4.87 | Cytotoxicity against human MDA468 cells assessed as cell viability after 72 hrs ... | 23968501 |
| DU-145 | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... | 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