Compound Detail
CHEMBL321669
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COc1cccc(-c2[nH]nc3ccc(CN4C(=O)N(Cc5cccc(N)c5)[C@H](Cc5ccccc5)[C@H](O)[C@@H](O)[C@H]4Cc4ccccc4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL321669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOYLRRXQCZFMEN-QQGWDPLKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
6.20
ALogP
6
HBA
4
HBD
127.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.24 | nM | 9.62 | Binding affinity for HIV -1 Protease | 10576691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10576691 | 10.1016/s0960-894x(99)00564-8 | Human immunodeficiency virus type 1 protease | 2 |
| 10576691 | 10.1016/s0960-894x(99)00564-8 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine