Compound Detail
CHEMBL187059
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Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL187059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMOHLWDJLLLMHH-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.4
MW (Da)
4.06
ALogP
5
HBA
3
HBD
141.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.36
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.36 | 4.36 | 44000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 44000.0 | nM | 4.36 | Concentration required for 50% growth inhibition of primary malignant melanoma C... | 15456252 |
| NON-PROTEIN TARGET | IC50 | = | 44000.0 | nM | 4.36 | Antiproliferative activity against human C8146A cells assessed as growth inhibit... | 24630693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456252 | 10.1021/jm0497038 | Protein S100-B | 1 |
| 15456252 | 10.1021/jm0497038 | NON-PROTEIN TARGET | 1 |
| 24630693 | 10.1016/j.bmc.2014.02.049 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine