Compound Detail
CHEMBL398146
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O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL398146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJBZHLUHWUVJEL-LHEWISCISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
8.75
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 16500.0 | nM | 4.78 | Cytotoxic activity against HeLa cells | 17524640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17524640 | 10.1016/j.bmcl.2007.04.101 | HeLa | 2 |
| 17524640 | 10.1016/j.bmcl.2007.04.101 | Kinesin-like protein KIF11 | 1 |
Data from ChEMBL 36 via Core Engine