Compound Detail
CHEMBL2089029
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COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL2089029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOTDGWOGNDQPKH-ULIZTGIPSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
655.7
MW (Da)
6.84
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.88 | 1100.0 | 2 |
| NIH3T3 CHEMBL614822 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 22995818 |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 22995818 |
| NIH3T3 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 22995818 |
| A549 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 22995818 |
| MCF7 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 22995818 |
| 8505C | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 22995818 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human A253 cells after 96 hrs by SRB assay | 22995818 |
| DLD-1 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay | 22995818 |
| ADMET | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human WW030272 cells after 96 hrs by SRB assay | 22995818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22995818 | 10.1016/j.ejmech.2012.08.032 | 8505C | 4 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | NON-PROTEIN TARGET | 2 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | A2780 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | A549 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | DLD-1 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | MCF7 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | NIH3T3 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | ADMET | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | 518A2 | 1 |
Data from ChEMBL 36 via Core Engine