Compound Detail
CHEMBL504646
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CC(C)[C@@H](N)C(=O)NCCCCCC(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL504646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVJPCGOCXRTYNI-GRCUQNTLSA-N |
| Parent Compound | CHEMBL1187487 |
| Active Moiety | CHEMBL1187487 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
883.1
MW (Da)
4.30
ALogP
10
HBA
6
HBD
227.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.76 | 6.76 | 175.0 | 1 |
| Human T-cell leukemia virus type I CHEMBL613551 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 60.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 175.0 | nM | 6.76 | Antiviral activity against HIV1 LAI infected in human CEM-SS cells assessed as r... | 17950955 |
| Human T-cell leukemia virus type I | IC50 | = | 340.0 | nM | 6.47 | Antiviral activity against HTLV1 3B infected in human MT4 cells assessed as reve... | 17950955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17950955 | 10.1016/j.ejmech.2007.08.016 | Caco-2 | 8 |
| 17950955 | 10.1016/j.ejmech.2007.08.016 | Human immunodeficiency virus 1 | 2 |
| 17950955 | 10.1016/j.ejmech.2007.08.016 | Human T-cell leukemia virus type I | 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