Compound Detail
CHEMBL3100029
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3100029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVKFAEXPUKMWIZ-FRHISXBHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
6.58
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| J774 CHEMBL614123 | IC50 | 4.25 | 4.24 | 56100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human KB-3-1 cells assessed as cell survival after 24 hrs b... | 24268542 |
| J774 | IC50 | = | 56100.0 | nM | 4.25 | Cytotoxicity against mouse J774 cells assessed as cell survival after 24 hrs by ... | 24268542 |
| J774 | IC50 | = | 59400.0 | nM | 4.23 | Antiinflammatory activity in mouse J774 cells assessed as inhibition of LPS-indu... | 24268542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24268542 | 10.1016/j.bmc.2013.10.049 | J774 | 3 |
| 24268542 | 10.1016/j.bmc.2013.10.049 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine