Compound Detail
CHEMBL433966
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Basic Information
| ChEMBL ID | CHEMBL433966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEYULIWTDFITKX-LSFURLLWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.2
MW (Da)
5.10
ALogP
5
HBA
3
HBD
112.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.31
Kd 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein S100-B CHEMBL4300 | Kd | 4.74 | 4.74 | 18300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein S100-B | Kd | = | 18300.0 | nM | 4.74 | Binding to holo-S100B protein | 15456252 |
| NON-PROTEIN TARGET | IC50 | = | 49000.0 | nM | 4.31 | Concentration required for 50% growth inhibition of primary malignant melanoma C... | 15456252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456252 | 10.1021/jm0497038 | Protein S100-B | 1 |
| 15456252 | 10.1021/jm0497038 | NON-PROTEIN TARGET | 1 |
| 35688005 | 10.1016/j.ejmech.2022.114508 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine