Compound Detail
CHEMBL7447
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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL7447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPZFCKVVHXRLAI-XOCWCZJOSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
755.1
MW (Da)
8.83
ALogP
5
HBA
5
HBD
136.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
EC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.52 | 6.24 | 30.0 | 4 |
| H9 CHEMBL614806 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.48 | 6.48 | 329.6 | 1 |
| H9 CHEMBL614806 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 30.0 | nM | 7.52 | Toxic concentration on HIV-1 mock infected H9 lymphocyte cells | 8676334 |
| Human immunodeficiency virus 1 | IC50 | = | 30.0 | nM | 7.52 | Anti-HIV-1 activity against HIV1 IIIB infected in human H9 cells assessed as in ... | 33201699 |
| Human immunodeficiency virus 1 | IC50 | = | 170.0 | nM | 6.77 | Antiviral activity against HIV-1 89.6 infected in human TZM-bl cells assessed as... | 35513221 |
| Human immunodeficiency virus 1 | IC50 | = | 270.0 | nM | 6.57 | Antiviral activity against HIV-1 NL4-3(X4) infected in human TZM-bl cells assess... | 35513221 |
| Human immunodeficiency virus 1 | EC50 | = | 329.61 | nM | 6.48 | Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... | - |
| H9 | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory activity against HIV-1 replication in mock infected H9 cells | 8676334 |
| Human immunodeficiency virus 1 | IC50 | = | 80000.0 | nM | 4.1 | Antiviral activity against HIV-1 YU2 (R4) infected in human TZM-bl cells assesse... | 35513221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35513221 | 10.1016/j.bmcl.2022.128768 | Human immunodeficiency virus 1 | 3 |
| 8676334 | 10.1021/jm950922q | H9 | 2 |
| 8676334 | 10.1021/jm950922q | Human immunodeficiency virus type 1 protease | 1 |
| 8676334 | 10.1021/jm950922q | Human immunodeficiency virus 1 | 1 |
| - | 10.1007/s00044-010-9467-2 | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | Human immunodeficiency virus 1 | 1 |
| 33201699 | 10.1021/acs.jmedchem.0c01348 | Human immunodeficiency virus 1 | 1 |
| 35513221 | 10.1016/j.bmcl.2022.128768 | TZM | 1 |
| 35513221 | 10.1016/j.bmcl.2022.128768 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine