Compound Detail
CHEMBL3126456
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CC(C)(CC(=O)O)CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3126456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJPOAZWQGYBJEH-HYWNNBOMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.9
MW (Da)
7.65
ALogP
5
HBA
3
HBD
121.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-... | 24480359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24480359 | 10.1016/j.ejmech.2013.12.049 | Protease | 1 |
Data from ChEMBL 36 via Core Engine