Compound Detail
CHEMBL299821
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COCCN(CCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1)CCOC
Basic Information
| ChEMBL ID | CHEMBL299821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFVRXJPMTXGEQM-DEPSEAIFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
718.0
MW (Da)
5.03
ALogP
8
HBA
4
HBD
129.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.59 | nM | 9.23 | Inhibition of HIV-1 protease | 1588552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus type 1 protease | 1 |
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine