Compound Detail
CHEMBL380970
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COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cnccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL380970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVJGKGLHDPSKJH-PEAUBYLHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
3.50
ALogP
9
HBA
5
HBD
166.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.0
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.1 | nM | 8.68 | Inhibition of HIV1 protease | 16509598 |
| Human immunodeficiency virus 1 | EC50 | = | 1000.0 | nM | 6.0 | Antiviral activity against HIV1 in MT4 cells | 16509598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus type 1 protease | 1 |
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus 1 | 1 |
| 16509598 | 10.1021/jm051239z | MT4 | 1 |
Data from ChEMBL 36 via Core Engine