Compound Detail
CHEMBL18067
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL18067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYRQCFKJNPXYSL-XHTFZTLQSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
3.69
ALogP
7
HBA
3
HBD
125.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.52 | 8.45 | 3.0 | 3 |
| Human rhinovirus A protease CHEMBL2857 | IC50 | 7.77 | 7.765 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 3.0 | nM | 8.52 | Tested against S2-binding site of HIV-1 protease | 8464047 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 3.5 | nM | 8.46 | Inhibitory activity against HIV-1 protease | 8164260 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 4.3 | nM | 8.37 | In vitro inhibition of HIV-1 protease. | - |
| Human rhinovirus A protease | IC50 | = | 17.0 | nM | 7.77 | Tested against S2-binding site of HIV-2 protease | 8464047 |
| Human rhinovirus A protease | IC50 | = | 17.5 | nM | 7.76 | Compound was evaluated for inhibitory activity against HIV-2 protease | 8164260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8464047 | 10.1021/jm00059a019 | Human immunodeficiency virus type 1 protease | 2 |
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus type 1 protease | 1 |
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus 1 | 1 |
| 8164260 | 10.1021/jm00034a016 | Human rhinovirus A protease | 1 |
| 8464047 | 10.1021/jm00059a019 | Human rhinovirus A protease | 1 |
| - | 10.1016/0960-894X(95)00507-P | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00507-P | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine