Compound Detail
CHEMBL317976
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O=C1CNc2cc(CN3C(=O)N(Cc4ccc5c(c4)NCC(=O)N5)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)ccc2N1
Basic Information
| ChEMBL ID | CHEMBL317976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRXGOSNRQWIGMH-VPZGHRDASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
646.8
MW (Da)
3.80
ALogP
7
HBA
6
HBD
146.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 6.1 | nM | 8.21 | Inhibitory activity was evaluated against HIV protease | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00531-8 | Human immunodeficiency virus type 1 protease | 3 |
| - | 10.1016/S0960-894X(96)00531-8 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine