Compound Detail
CHEMBL287541
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Cc1cc(=S)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 | CHEMBL287541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJGYUJBDZGDLEV-QFSSIGTRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
6.38
ALogP
11
HBA
0
HBD
127.6
PSA (Ų)
0.21
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | EC50 | 8.14 | 8.14 | 7.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 7.18 | nM | 8.14 | Anti-HIV activity was evaluated as the concentration required to inhibit HIV-1 r... | 9873374 |
| Human immunodeficiency virus 1 | EC50 | = | 64.0 | nM | 7.19 | Antiviral activity against HIV1 infected in human CEM-SS cells assessed as inhib... | 20187635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873374 | 10.1016/s0960-894x(98)00254-6 | H9 | 2 |
| 9873374 | 10.1016/s0960-894x(98)00254-6 | ADMET | 1 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine