Compound Detail
CHEMBL2088490
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C=C1CC[C@@H]2[C@]3(C)COC(c4cccc([N+](=O)[O-])c4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2088490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVBCJBLBYPKWDH-OPDNHIMUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.63
ALogP
7
HBA
1
HBD
108.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.29 | 6.29 | 510.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 510.0 | nM | 6.29 | Antiviral activity against HIV1 in human TZM-bl cells assessed as viral infectiv... | 22858223 |
| Human immunodeficiency virus 1 | IC50 | = | 512.86 | nM | 6.29 | Antiviral activity against HIV1 in human TZM-bl cells assessed as viral infectiv... | 22858223 |
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of HIV1 gp120 expressed in human HL2/3 cells assessed as compound-tre... | 22858223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858223 | 10.1016/j.ejmech.2012.07.030 | Unchecked | 3 |
| 22858223 | 10.1016/j.ejmech.2012.07.030 | Human immunodeficiency virus 1 | 3 |
| 22858223 | 10.1016/j.ejmech.2012.07.030 | ADMET | 2 |
| 22858223 | 10.1016/j.ejmech.2012.07.030 | Protease | 1 |
| 22858223 | 10.1016/j.ejmech.2012.07.030 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine