Compound Detail
CHEMBL4541682
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Basic Information
| ChEMBL ID | CHEMBL4541682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXFLCZXNAPETKN-XBXARRHUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
3.72
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.83 | 1468.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.81 | 5.81 | 1559.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1468.0 | nM | 5.83 | Antiproliferative activity against human S2-013 cells after 72 hrs by prestoblue... | 30343954 |
| MIA PaCa-2 | IC50 | = | 1559.0 | nM | 5.81 | Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by prestobl... | 30343954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30343954 | 10.1016/j.bmcl.2018.10.020 | Unchecked | 2 |
| 30343954 | 10.1016/j.bmcl.2018.10.020 | MIA PaCa-2 | 2 |
| 30343954 | 10.1016/j.bmcl.2018.10.020 | BXPC-3 | 1 |
| 30343954 | 10.1016/j.bmcl.2018.10.020 | ASPC1 | 1 |
| 30343954 | 10.1016/j.bmcl.2018.10.020 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 30343954 | 10.1016/j.bmcl.2018.10.020 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine