Compound Detail
CHEMBL410906
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=C(I)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL410906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEQLZYUFZYOPDP-SXRYQNKZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
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 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.57 | 5.3267 | 2670.0 | 3 |
| PANC-1 CHEMBL614139 | IC50 | 5.39 | 5.39 | 4080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2670.0 | nM | 5.57 | Cytotoxicity against human 253JBV cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 3040.0 | nM | 5.52 | Cytotoxicity against human KU7 cells | 18359628 |
| PANC-1 | IC50 | = | 4080.0 | nM | 5.39 | Cytotoxicity against human Panc1 cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 12750.0 | nM | 4.89 | Cytotoxicity against human Panc28 cells | 18359628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21888390 | 10.1021/jm200285z | Unchecked | 4 |
| 18359628 | 10.1016/j.bmcl.2008.03.031 | NON-PROTEIN TARGET | 3 |
| 18359628 | 10.1016/j.bmcl.2008.03.031 | PANC-1 | 1 |
| 21888390 | 10.1021/jm200285z | Peroxisome proliferator-activated receptor gamma | 1 |
| 21888390 | 10.1021/jm200285z | B16-F10 | 1 |
| 21888390 | 10.1021/jm200285z | MCF7 | 1 |
| 21888390 | 10.1021/jm200285z | PC-3 | 1 |
| 21888390 | 10.1021/jm200285z | Hs 683 | 1 |
| 21888390 | 10.1021/jm200285z | T98G | 1 |
| 21888390 | 10.1021/jm200285z | SK-MEL-28 | 1 |
| 21888390 | 10.1021/jm200285z | A549 | 1 |
| 21888390 | 10.1021/jm200285z | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine