Compound Detail
CHEMBL75904
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CN(C)c1ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl
Basic Information
| ChEMBL ID | CHEMBL75904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIHYGUVPMSZAHD-ULAXQUARSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
712.3
MW (Da)
3.21
ALogP
9
HBA
4
HBD
149.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.06 | nM | 10.22 | Tested for inhibitory concentration against HIV-1 protease | 8360874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360874 | 10.1021/jm00068a006 | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine