Compound Detail
CHEMBL5169972
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CC(C)C[C@H](NC(=O)CCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)[C@@H](O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL5169972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLQHGAVTWZXRLL-YSTSOYLMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
755.1
MW (Da)
8.97
ALogP
5
HBA
5
HBD
136.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.1 | 5.49 | 790.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 790.0 | nM | 6.1 | Antiviral activity against HIV-1 89.6 infected in human TZM-bl cells assessed as... | 35513221 |
| Human immunodeficiency virus 1 | IC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against HIV-1 NL4-3(X4) infected in human TZM-bl cells assess... | 35513221 |
| Human immunodeficiency virus 1 | IC50 | = | 25000.0 | nM | 4.6 | 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 | 21 |
| 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