Compound Detail
CHEMBL2204322
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CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL2204322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQTJOKWDQPOLTH-RYMOVBOQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
2.41
ALogP
8
HBA
6
HBD
167.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3.0 | nM | 8.52 | Inhibition of HIV protease | 21381769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381769 | 10.1021/jm1012374 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine