Compound Detail
CHEMBL3330036
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CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)C(CNc4ccc(F)cc4)[C@H](CC[C@@H]21)[C@H]3O
Basic Information
| ChEMBL ID | CHEMBL3330036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWMFYPKCULFESU-IMLJQXPSSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
3.59
ALogP
5
HBA
3
HBD
86.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 4.91 | 4.91 | 12330.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.89 | 4.89 | 12860.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.6367 | 17770.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.64 | 4.64 | 22660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 12330.0 | nM | 4.91 | Antiproliferative activity against human KB cells after 48 hrs by MTT assay | 25164762 |
| B16 | IC50 | = | 12860.0 | nM | 4.89 | Antiproliferative activity against mouse B16 cells after 48 hrs by MTT assay | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 17770.0 | nM | 4.75 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 19760.0 | nM | 4.7 | Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... | 25164762 |
| A549 | IC50 | = | 22660.0 | nM | 4.64 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 34240.0 | nM | 4.46 | Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay | 25164762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25164762 | 10.1016/j.ejmech.2014.08.061 | NON-PROTEIN TARGET | 3 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | B16 | 1 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | A549 | 1 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | KB | 1 |
Data from ChEMBL 36 via Core Engine