Compound Detail
CHEMBL211376
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C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL211376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYFUPLFIKDRTIK-BNJJVXHBSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
554.9
MW (Da)
9.08
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.58
IC50 2 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| MT4 CHEMBL388 | EC50 | 4.67 | 4.67 | 21600.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 2600.0 | nM | 5.58 | Antiviral activity against HIV1 3B in H9 lymphocytes | 16942019 |
| MT4 | EC50 | = | 21600.0 | nM | 4.67 | Antiviral activity against HIV1 NL4-3 in MT4 cells | 16942019 |
| RAW264.7 | IC50 | = | 39200.0 | nM | 4.41 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24909081 |
| NON-PROTEIN TARGET | IC50 | = | 42600.0 | nM | 4.37 | Antiinflammatory activity in mouse J774A1 cells assessed as inhibition of LPS-in... | 24909081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942019 | 10.1021/jm0601912 | ADMET | 2 |
| 16942019 | 10.1021/jm0601912 | MT4 | 2 |
| 16942019 | 10.1021/jm0601912 | H9 | 2 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | RAW264.7 | 2 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | NON-PROTEIN TARGET | 1 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine