Compound Detail
CHEMBL3984118
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CC(=O)NC1=C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL3984118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZQMKUZDAVXSBA-CZZJYRDZSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.8
MW (Da)
6.69
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.52 | 4.4775 | 29900.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 29900.0 | nM | 4.52 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 30500.0 | nM | 4.52 | Cytotoxicity against human K562-TAX cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 35300.0 | nM | 4.45 | Cytotoxicity against human CEM/DNR cells after 72 hrs by MTS assay | 27236068 |
| NON-PROTEIN TARGET | IC50 | = | 37900.0 | nM | 4.42 | Cytotoxicity against human K562 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