Compound Detail
CHEMBL258855
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(I)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL258855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZIDQXDNXDLXAC-METISSESSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
7.25
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.58 | 5.4867 | 2610.0 | 3 |
| PANC-1 CHEMBL614139 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2610.0 | nM | 5.58 | Cytotoxicity against human KU7 cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 3620.0 | nM | 5.44 | Cytotoxicity against human 253JBV cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 3660.0 | nM | 5.44 | Cytotoxicity against human Panc28 cells | 18359628 |
| PANC-1 | IC50 | = | 4450.0 | nM | 5.35 | Cytotoxicity against human Panc1 cells | 18359628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18359628 | 10.1016/j.bmcl.2008.03.031 | NON-PROTEIN TARGET | 3 |
| 18359628 | 10.1016/j.bmcl.2008.03.031 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine