Compound Detail
CHEMBL430615
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CC(=O)OCc1cc2ccc3c(c2oc1=O)[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 | CHEMBL430615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUQUAVHGVIGAMF-QBCRKNNNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
694.7
MW (Da)
4.77
ALogP
13
HBA
0
HBD
170.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.99
IC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | EC50 | 8.99 | 8.99 | 1.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| H9 CHEMBL614806 | IC50 | 5.48 | 5.21 | 3340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 1.03 | nM | 8.99 | Inhibitory concentration against HIV-1 replication in acutely infected H9 lympho... | 11527717 |
| Human immunodeficiency virus 1 | EC50 | = | 17.0 | nM | 7.77 | Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph... | 14736256 |
| H9 | IC50 | = | 3340.0 | nM | 5.48 | Inhibitory concentration required to inhibit uninfected H9 cell growth by 50% | 11527717 |
| H9 | IC50 | = | 11600.0 | nM | 4.94 | Concentration required to inhibit uninfected H9 cell growth by 50% | 14736256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11527717 | 10.1016/s0960-894x(01)00437-1 | H9 | 2 |
| 14736256 | 10.1021/jm030416y | H9 | 1 |
| 14736256 | 10.1021/jm030416y | Human immunodeficiency virus 1 | 1 |
| 14736256 | 10.1021/jm030416y | ADMET | 1 |
| 11527717 | 10.1016/s0960-894x(01)00437-1 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine