Compound Detail
CHEMBL3311280
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C=C1C[C@@]23CC[C@@H]4C(C)(C)[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]2CC[C@H]1C3
Basic Information
| ChEMBL ID | CHEMBL3311280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNRGRODVZNKACB-MYBSLXOZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
5.52
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.12 | 4.12 | 75700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.12 | 4.12 | 75700.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.12 | 4.12 | 75700.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.12 | 4.12 | 75700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 75700.0 | nM | 4.12 | Cytotoxicity against mouse B16F10 cells after 72 hrs by alamar blue assay | 24969014 |
| HepG2 | IC50 | = | 75700.0 | nM | 4.12 | Cytotoxicity against human HepG2 cells after 72 hrs by alamar blue assay | 24969014 |
| NON-PROTEIN TARGET | IC50 | = | 75700.0 | nM | 4.12 | Cytotoxicity against human HL60 cells after 72 hrs by alamar blue assay | 24969014 |
| K562 | IC50 | = | 75700.0 | nM | 4.12 | Cytotoxicity against human K562 cells after 72 hrs by alamar blue assay | 24969014 |
| PBMC | IC50 | = | 75700.0 | nM | 4.12 | Cytotoxicity against concanavalin-A stimulated human PBMC after 72 hrs by alamar... | 24969014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24969014 | 10.1016/j.bmcl.2014.06.005 | NON-PROTEIN TARGET | 2 |
| 24969014 | 10.1016/j.bmcl.2014.06.005 | HepG2 | 1 |
| 24969014 | 10.1016/j.bmcl.2014.06.005 | K562 | 1 |
| 24969014 | 10.1016/j.bmcl.2014.06.005 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine