Compound Detail
CHEMBL508351
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Cc1c(OC(=O)CCCCCNC(=O)[C@@H](N)C(C)C)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)OC(=O)CCCCCNC(=O)[C@H](N)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL508351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVBQGUHPGHSZSI-WMYCZRSFSA-N |
| Parent Compound | CHEMBL1187551 |
| Active Moiety | CHEMBL1187551 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
992.4
MW (Da)
6.82
ALogP
12
HBA
6
HBD
224.3
PSA (Ų)
0.02
QED
4
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.81 | 4.81 | 15500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 82.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 15500.0 | nM | 4.81 | Antiviral activity against HIV1 LAI infected in human CEM-SS cells assessed as r... | 17950955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17950955 | 10.1016/j.ejmech.2007.08.016 | Human immunodeficiency virus 1 | 2 |
| 17950955 | 10.1016/j.ejmech.2007.08.016 | Caco-2 | 2 |
| 17950955 | 10.1016/j.ejmech.2007.08.016 | CEM-SS | 1 |
| 17950955 | 10.1016/j.ejmech.2007.08.016 | MT4 | 1 |
| 17950955 | 10.1016/j.ejmech.2007.08.016 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine