Compound Detail
CHEMBL161999
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Cc1c(CBr)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 | CHEMBL161999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNGGALWFQXIXAT-QYWJQYFGSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
729.6
MW (Da)
5.91
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.16
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.96 | 9.96 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.11 | nM | 9.96 | Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph... | 14736256 |
| Human immunodeficiency virus 1 | EC50 | = | 0.11 | nM | 9.96 | Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... | 20187635 |
| Human immunodeficiency virus 1 | EC50 | = | 0.11 | nM | 9.96 | Antiviral activity against HIV-1 infected in human H9 cells | 27484512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736256 | 10.1021/jm030416y | H9 | 1 |
| 14736256 | 10.1021/jm030416y | Human immunodeficiency virus 1 | 1 |
| 14736256 | 10.1021/jm030416y | ADMET | 1 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 1 |
| 20187635 | 10.1021/np900821e | ADMET | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine