Compound Detail
CHEMBL3970732
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COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC(S)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3970732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUXPKLLKKWLHIL-MWKSLMEDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.8
MW (Da)
7.37
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTS assay | 27236068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27236068 | 10.1016/j.ejmech.2016.05.029 | NON-PROTEIN TARGET | 10 |
| 27236068 | 10.1016/j.ejmech.2016.05.029 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine