Compound Detail
CHEMBL370853
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COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CN3CCCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL370853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSMRZSCNJDHFBT-GGXMVOPNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.7
MW (Da)
3.36
ALogP
8
HBA
3
HBD
126.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.31
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.31 | 6.275 | 490.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 7.9 | nM | 8.1 | Inhibitory activity against HIV1 protease | 16203141 |
| Human immunodeficiency virus 1 | EC50 | = | 490.0 | nM | 6.31 | Antiviral activity against HIV1 in the presence of 50% human serum | 16203141 |
| Human immunodeficiency virus 1 | EC50 | = | 572.0 | nM | 6.24 | Antiviral activity against HIV1 in the absence of human serum | 16203141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus 1 | 2 |
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine