Compound Detail
CHEMBL3126455
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCC(=O)O)[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3126455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYECGGQVDVFJQK-BEWDYRFSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
700.9
MW (Da)
7.82
ALogP
7
HBA
3
HBD
164.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 1400.0 | nM | 5.85 | 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