Compound Detail
CHEMBL2304047
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CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N(C)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL2304047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPSLJMJXIPQDLV-MDZZQZJRSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
746.0
MW (Da)
4.76
ALogP
8
HBA
5
HBD
170.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1224.33 | ng.hr.mL-1 | - |
| T1/2 | 0.5533 | hr | - |
| Vd | 1.387 | L.kg-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 2.4 | nM | 8.62 | Tested for the inhibition of p24 production in HIV-1 IIIB infected human periphe... | 8355256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8355256 | 10.1021/jm00069a018 | ADMET | 4 |
| 8355256 | 10.1021/jm00069a018 | Human immunodeficiency virus 1 | 2 |
| 8355256 | 10.1021/jm00069a018 | Human immunodeficiency virus type 1 protease | 1 |
| 8355256 | 10.1021/jm00069a018 | CV-1 | 1 |
Data from ChEMBL 36 via Core Engine