Compound Detail
CHEMBL423448
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Cc1c(CO)c(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL423448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDMNMKRAQFJSGD-QYWJQYFGSA-N |
2
Targets
7
Activities
2
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
666.7
MW (Da)
4.50
ALogP
12
HBA
1
HBD
164.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.4
IC50 3 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.4 | 8.395 | 4.0 | 4 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.6 | 4.6 | 24900.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.6 | 4.6 | 24900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4740.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 3.083 | hr | Rattus norvegicus |
| Vd | 22.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph... | 14736256 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against HIV1 3B infected in human H9 lymphocytes | 19053755 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against HIV-1 infected in human H9 cells | 27484512 |
| Human immunodeficiency virus 1 | EC50 | = | 4.2 | nM | 8.38 | Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... | 20187635 |
| H9 | IC50 | = | 24900.0 | nM | 4.6 | Concentration required to inhibit uninfected H9 cell growth by 50% | 14736256 |
| H9 | IC50 | = | 24900.0 | nM | 4.6 | Cytotoxicity against human H9 cells | 19053755 |
| Human immunodeficiency virus 1 | IC50 | = | 24900.0 | nM | 4.6 | Antiviral activity against HIV1 | 19112024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736256 | 10.1021/jm030416y | Rattus norvegicus | 5 |
| 14736256 | 10.1021/jm030416y | H9 | 1 |
| 14736256 | 10.1021/jm030416y | Human immunodeficiency virus 1 | 1 |
| 14736256 | 10.1021/jm030416y | ADMET | 1 |
| 19053755 | 10.1021/jm8003009 | H9 | 1 |
| 19053755 | 10.1021/jm8003009 | Human immunodeficiency virus 1 | 1 |
| 19053755 | 10.1021/jm8003009 | ADMET | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human immunodeficiency virus 1 | 1 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 1 |
| 20187635 | 10.1021/np900821e | ADMET | 1 |
| 20187635 | 10.1021/np900821e | Rattus norvegicus | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Human immunodeficiency virus 1 | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine