Compound Detail
CHEMBL506407
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Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL506407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJYQICZBEPJNOW-JMNRDESESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
636.7
MW (Da)
5.01
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.25
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.82
IC50 1 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| H9 CHEMBL614806 | IC50 | 4.63 | 4.63 | 23600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.5 | nM | 8.82 | Antiviral activity against HIV1 3B infected in human H9 lymphocytes | 19053755 |
| H9 | IC50 | = | 23600.0 | nM | 4.63 | Cytotoxicity against human H9 cells | 19053755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053755 | 10.1021/jm8003009 | H9 | 1 |
| 19053755 | 10.1021/jm8003009 | Human immunodeficiency virus 1 | 1 |
| 19053755 | 10.1021/jm8003009 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine