Compound Detail
CHEMBL3912189
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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)c6c(noc6C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3912189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXLFELVHQDPPFG-ODNUERSKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.7
MW (Da)
7.29
ALogP
4
HBA
1
HBD
63.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.62 | 4.5533 | 24280.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 24280.0 | nM | 4.62 | Cytotoxicity against human MS cells measured after 72 hrs by MTT assay | 27721148 |
| NON-PROTEIN TARGET | IC50 | = | 29280.0 | nM | 4.53 | Cytotoxicity against human HCT116 cells measured after 72 hrs by MTT assay | 27721148 |
| NON-PROTEIN TARGET | IC50 | = | 30690.0 | nM | 4.51 | Cytotoxicity against human Hep2 cells measured after 72 hrs by MTT assay | 27721148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27721148 | 10.1016/j.ejmech.2016.09.065 | NON-PROTEIN TARGET | 5 |
Data from ChEMBL 36 via Core Engine