Compound Detail
CHEMBL1269526
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CC(C)OC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1269526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPYNFOLYGXPJKG-NFPILXQNSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
6.79
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.63 | 2010.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 5.65 | 5.65 | 2240.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.58 | 5.58 | 2650.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2010.0 | nM | 5.7 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 20932766 |
| A2780 | IC50 | = | 2240.0 | nM | 5.65 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 20932766 |
| DLD-1 | IC50 | = | 2540.0 | nM | 5.59 | Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay | 20932766 |
| A549 | IC50 | = | 2650.0 | nM | 5.58 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 20932766 |
| 8505C | IC50 | = | 2760.0 | nM | 5.56 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 20932766 |
| NON-PROTEIN TARGET | IC50 | = | 2740.0 | nM | 5.56 | Cytotoxicity against human Lipo cells after 96 hrs by SRB assay | 20932766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20932766 | 10.1016/j.bmc.2010.08.054 | NON-PROTEIN TARGET | 2 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | 8505C | 1 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | A2780 | 1 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | A549 | 1 |
| 20932766 | 10.1016/j.bmc.2010.08.054 | DLD-1 | 1 |
Data from ChEMBL 36 via Core Engine