Compound Detail
CHEMBL411507
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CC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL411507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGATYTYGRGOEMV-RHAMUZCRSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
728.9
MW (Da)
3.73
ALogP
7
HBA
5
HBD
152.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 250.0 | nM | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | 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 | = | 28.0 | nM | 7.55 | Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay | 8426362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8426362 | 10.1021/jm00055a003 | MT4 | 2 |
| 8426362 | 10.1021/jm00055a003 | ADMET | 2 |
| 8426362 | 10.1021/jm00055a003 | Rattus norvegicus | 2 |
| 8426362 | 10.1021/jm00055a003 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine