Compound Detail
CHEMBL4764544
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC7(C6)CC(C(=O)O)(C(=O)O)C7)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4764544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJXRINPAPGTVSM-XRDOSIMNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
8.53
ALogP
3
HBA
3
HBD
111.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.55 | 6.9933 | 28.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 28.3 | nM | 7.55 | Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... | 33508465 |
| Human immunodeficiency virus 1 | EC50 | = | 85.4 | nM | 7.07 | Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... | 33508465 |
| Human immunodeficiency virus 1 | EC50 | = | 437.0 | nM | 6.36 | Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf... | 33508465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33508465 | 10.1016/j.bmcl.2021.127823 | Human immunodeficiency virus 1 | 3 |
| 33508465 | 10.1016/j.bmcl.2021.127823 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine