Compound Detail
CHEMBL361705
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CCOCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
Basic Information
| ChEMBL ID | CHEMBL361705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHQFJKOGIXARHY-FQNWRLDFSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
5.24
ALogP
12
HBA
0
HBD
153.9
PSA (Ų)
0.28
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.0
IC50 2 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.0 | 6.715 | 100.0 | 2 |
| Human immunodeficiency virus 3 CHEMBL612359 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Human immunodeficiency virus 3 CHEMBL612359 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 3 | EC50 | = | 100.0 | nM | 7.0 | Effective concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
| Human immunodeficiency virus 1 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... | 20187635 |
| Unchecked | EC50 | = | 370.0 | nM | 6.43 | Effective concentration against HIV-I RTMDR1 in MT-4 cells | 15267246 |
| Human immunodeficiency virus 1 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against multidrug-resistant HIV1 RTMDR1 infected in H9 cells ... | 20187635 |
| H9 | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human H9 cells after 4 days by coulter counter | 20187635 |
| Human immunodeficiency virus 3 | IC50 | = | 15100.0 | nM | 4.82 | Inhibitory concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267246 | 10.1021/jm0400505 | Human immunodeficiency virus 3 | 2 |
| 15267246 | 10.1021/jm0400505 | ADMET | 2 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 2 |
| 20187635 | 10.1021/np900821e | ADMET | 2 |
| 15267246 | 10.1021/jm0400505 | NON-PROTEIN TARGET | 1 |
| 15267246 | 10.1021/jm0400505 | Unchecked | 1 |
| 20187635 | 10.1021/np900821e | H9 | 1 |
Data from ChEMBL 36 via Core Engine