Compound Detail
CHEMBL12886
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CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CSc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL12886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGASSTKSMMTYHX-CFNXAKABSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
4.23
ALogP
7
HBA
3
HBD
103.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 4200.0 | nM | 5.38 | In vitro inhibition of HIV-1. | 10737742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine