Compound Detail
CHEMBL269904
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COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)c1
Basic Information
| ChEMBL ID | CHEMBL269904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKEAWPFPRMCJNH-RZDMPUFOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.2
MW (Da)
3.94
ALogP
7
HBA
4
HBD
134.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Ki 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.68 | 7.27 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.255 | nM | 9.59 | Inhibition of HIV1 protease | 17981045 |
| Human immunodeficiency virus 1 | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against HIV1 3B | 17981045 |
| Human immunodeficiency virus 1 | EC50 | = | 138.0 | nM | 6.86 | Antiviral activity against HIV1 3B in presence of 50% human serum | 17981045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17981045 | 10.1016/j.bmc.2007.10.062 | Liver microsomes | 2 |
| 17981045 | 10.1016/j.bmc.2007.10.062 | Human immunodeficiency virus 1 | 2 |
| 17981045 | 10.1016/j.bmc.2007.10.062 | Protease | 1 |
Data from ChEMBL 36 via Core Engine