Compound Detail
CHEMBL198645
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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)C
Basic Information
| ChEMBL ID | CHEMBL198645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSDFQERHLPEHEB-MNFIMQGSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
3.04
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2200.0 | nM | 5.66 | Inhibitory activity against HIV1 protease expressed in Escherichia coli in a flu... | 16335934 |
| Protease | Ki | = | 2200.0 | nM | 5.66 | Inhibition of HIV1 protease | 19635672 |
| Unchecked | Ki | = | 48000.0 | nM | 4.32 | Inhibition of Plasmodium falciparum plasmepsin-4 | 19635672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335934 | 10.1021/jm050790t | Human immunodeficiency virus type 1 protease | 1 |
| 16335934 | 10.1021/jm050790t | MT4 | 1 |
| 19635672 | 10.1016/j.bmc.2009.06.065 | Protease | 1 |
| 19635672 | 10.1016/j.bmc.2009.06.065 | Human immunodeficiency virus 1 | 1 |
| 19635672 | 10.1016/j.bmc.2009.06.065 | Unchecked | 1 |
| 19961222 | 10.1021/jm901165g | Protease | 1 |
| 19961222 | 10.1021/jm901165g | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine