Compound Detail
CHEMBL1163200
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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 | CHEMBL1163200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJYQICZBEPJNOW-XWVOHUCTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
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 2 meas. best 8.23
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.23 | 7.565 | 5.9 | 2 |
| MT2 CHEMBL614184 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5.9 | nM | 8.23 | Antiviral activity against HIV1 3B infected in human H9 cells | 20728367 |
| Human immunodeficiency virus 1 | EC50 | = | 126.0 | nM | 6.9 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 20537902 |
| MT2 | IC50 | = | 39200.0 | nM | 4.41 | Cytotoxicity against human MT2 cells after 6 days by XTT assay | 20537902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21864952 | 10.1016/j.ejmech.2011.07.051 | No relevant target | 2 |
| 20537902 | 10.1016/j.bmc.2010.04.089 | ADMET | 1 |
| 20537902 | 10.1016/j.bmc.2010.04.089 | MT2 | 1 |
| 20537902 | 10.1016/j.bmc.2010.04.089 | Human immunodeficiency virus 1 | 1 |
| 20728367 | 10.1016/j.bmc.2010.07.065 | Human immunodeficiency virus 1 | 1 |
| 20728367 | 10.1016/j.bmc.2010.07.065 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine