Compound Detail
CHEMBL365717
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Cc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)CC(C)C)C(C)(C)O3
Basic Information
| ChEMBL ID | CHEMBL365717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUEKDIAVZOKCET-YTRHQRTHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
4.94
ALogP
9
HBA
0
HBD
118.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.24
IC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 3 CHEMBL612359 | EC50 | 8.24 | 8.24 | 5.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.23 | 6.23 | 590.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 3 | EC50 | = | 5.7 | nM | 8.24 | Effective concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
| Unchecked | EC50 | = | 590.0 | nM | 6.23 | Effective concentration against HIV-I RTMDR1 in MT-4 cells | 15267246 |
| NON-PROTEIN TARGET | IC50 | = | 13000.0 | nM | 4.89 | Inhibitory concentration against HIV-I RTMDR1 in MT-4 cells | 15267246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267246 | 10.1021/jm0400505 | ADMET | 2 |
| 15267246 | 10.1021/jm0400505 | Human immunodeficiency virus 3 | 2 |
| 15267246 | 10.1021/jm0400505 | NON-PROTEIN TARGET | 1 |
| 15267246 | 10.1021/jm0400505 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine