Compound Detail
CHEMBL41477
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CC1(C)Oc2ccc3c(=O)ccoc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL41477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUEUNOOGRNRNLG-MRAUNTDJSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
4.70
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.89
IC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 3 CHEMBL612359 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| H9 CHEMBL614806 | EC50 | 5.17 | 5.17 | 6780.0 | 1 |
| H9 CHEMBL614806 | IC50 | 5.01 | 5.01 | 9830.0 | 1 |
| Human immunodeficiency virus 3 CHEMBL612359 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 3 | EC50 | = | 1.3 | nM | 8.89 | Effective concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
| H9 | EC50 | = | 6780.0 | nM | 5.17 | Concentration that inhibits HIV-1 replication in cell growth in H9 lymphocytes | 12699758 |
| H9 | IC50 | = | 9830.0 | nM | 5.01 | Concentration that inhibits HIV-1 replication in cell growth in H9 lymphocytes | 12699758 |
| Human immunodeficiency virus 3 | IC50 | = | 14200.0 | nM | 4.85 | Inhibitory concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699758 | 10.1016/s0960-894x(03)00201-4 | H9 | 2 |
| 15267246 | 10.1021/jm0400505 | Human immunodeficiency virus 3 | 2 |
| 12699758 | 10.1016/s0960-894x(03)00201-4 | Unchecked | 1 |
| 15267246 | 10.1021/jm0400505 | ADMET | 1 |
| 15267246 | 10.1021/jm0400505 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine