Compound Detail
CHEMBL5273401
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C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5273401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOZQDHRGAHKHCD-CYCZPGDUSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
694.0
MW (Da)
9.60
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.7 | 8.1033 | 2.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 8.7 | 7.58 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ... | 36441509 |
| Unchecked | EC50 | = | 2.01 | nM | 8.7 | HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID... | - |
| Human immunodeficiency virus 1 | EC50 | = | 8.2 | nM | 8.09 | Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring T332S/V362I/... | 36441509 |
| Human immunodeficiency virus 1 | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ... | 36441509 |
| Unchecked | EC50 | = | 348.0 | nM | 6.46 | HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36441509 | 10.1021/acs.jmedchem.2c01618 | Human immunodeficiency virus 1 | 3 |
| 36441509 | 10.1021/acs.jmedchem.2c01618 | Unchecked | 1 |
| 36441509 | 10.1021/acs.jmedchem.2c01618 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine