Compound Detail
CHEMBL1269531
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CC1(C)[C@@H](OC(=O)CCN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1269531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZZBVBUDFYIDQU-WXONLLKRSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
631.9
MW (Da)
7.97
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.52 | 5.505 | 3050.0 | 2 |
| 8505C CHEMBL1075387 | IC50 | 5.5 | 5.5 | 3190.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.34 | 5.34 | 4540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1730.0 | nM | 5.76 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 20932766 |
| A549 | IC50 | = | 2760.0 | nM | 5.56 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 20932766 |
| NON-PROTEIN TARGET | IC50 | = | 3050.0 | nM | 5.52 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 20932766 |
| 8505C | IC50 | = | 3190.0 | nM | 5.5 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 20932766 |
| NON-PROTEIN TARGET | IC50 | = | 3250.0 | nM | 5.49 | Cytotoxicity against human Lipo cells after 96 hrs by SRB assay | 20932766 |
| DLD-1 | IC50 | = | 4540.0 | nM | 5.34 | Cytotoxicity against human DLD1 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