Compound Detail
CHEMBL2375488
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CCCCCCCC(=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 | CHEMBL2375488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXFOVBNLMKQJFC-NNGASTTLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
3.68
ALogP
9
HBA
4
HBD
150.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.89 | 7.89 | 12.8 | 2 |
| MT4 CHEMBL388 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against HIV1 in human TZM-bl cells transfected with firefly l... | 35113551 |
| Human immunodeficiency virus 1 | IC50 | = | 12.8 | nM | 7.89 | Antiviral activity against HIV-1 NL4-3 infected in human MT4 cells assessed as r... | 33172265 |
| Human immunodeficiency virus 1 | IC50 | = | 12.8 | nM | 7.89 | Antiviral activity against HIV-1 NL4-3 infected in human MT4 cells assessed as i... | 34445872 |
| MT4 | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against human MT4 cells by CellTitre-Glo luminescent assay | 23611151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23611151 | 10.1021/np300815t | MT4 | 1 |
| 23611151 | 10.1021/np300815t | Human immunodeficiency virus 1 | 1 |
| 33172265 | 10.1021/acs.jnatprod.0c00700 | Human immunodeficiency virus 1 | 1 |
| 33172265 | 10.1021/acs.jnatprod.0c00700 | MT4 | 1 |
| 35113551 | 10.1021/acs.jmedchem.1c01973 | Human immunodeficiency virus 1 | 1 |
| 34445872 | 10.1021/acs.jnatprod.1c00570 | Human immunodeficiency virus 1 | 1 |
| 34445872 | 10.1021/acs.jnatprod.1c00570 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine