Compound Detail
CHEMBL197165
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COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL197165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEFISYJDRSSULW-GQPDOWDHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
2.65
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.32
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| MT4 CHEMBL388 | EC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 9.0 | nM | 8.05 | Inhibitory activity against HIV1 protease expressed in Escherichia coli in a flu... | 16335934 |
| MT4 | EC50 | = | 4800.0 | nM | 5.32 | Antiviral activity against HIV1 infected MT4 cells by colorimetric XTT assay | 16335934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335934 | 10.1021/jm050790t | Human immunodeficiency virus type 1 protease | 1 |
| 16335934 | 10.1021/jm050790t | MT4 | 1 |
Data from ChEMBL 36 via Core Engine