Compound Detail
CHEMBL99214
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C[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL99214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSAWLODCPROYGG-GSFGBMHFSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
613.9
MW (Da)
2.92
ALogP
9
HBA
3
HBD
125.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 325.8 | nM | Rattus norvegicus |
| F | 6.3 | % | Rattus norvegicus |
| T1/2 | 2.533 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.75 | nM | 9.12 | In vitro inhibition of HIV-1 protease. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00507-P | Rattus norvegicus | 3 |
| - | 10.1016/0960-894X(95)00507-P | ADMET | 2 |
| - | 10.1016/0960-894X(95)00507-P | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00507-P | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine