Compound Detail
CHEMBL1164481
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CCOc1c(C(C)=O)ccc2c1[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2
Basic Information
| ChEMBL ID | CHEMBL1164481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXTBIGHNYCHBTB-XWVOHUCTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
5.20
ALogP
11
HBA
0
HBD
140.7
PSA (Ų)
0.22
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.72
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| MT2 CHEMBL614184 | IC50 | 4.4 | 4.4 | 39600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 190.0 | nM | 6.72 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 20537902 |
| MT2 | IC50 | = | 39600.0 | nM | 4.4 | Cytotoxicity against human MT2 cells after 6 days by XTT assay | 20537902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine