Compound Detail
CHEMBL5200490
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CCCC/C=C/C=C/CC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)C(CO)=C[C@H]3[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5200490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROUQUBXZDDYDAB-XXIOJXFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
4.01
ALogP
9
HBA
4
HBD
150.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.18 | 7.18 | 65.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 65.4 | nM | 7.18 | Anti-HIV activity against HIV-1 NL4-3 Nanoluc-sec virus infected in human MT4 ce... | 35698995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35698995 | 10.1021/acs.jnatprod.1c01195 | Human immunodeficiency virus 1 | 1 |
| 35698995 | 10.1021/acs.jnatprod.1c01195 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine