Compound Detail
CHEMBL2204333
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CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)Oc2ccc(cc2)C[C@@H](C(=O)OC)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2204333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXMINEMCFPIGKS-UCDZOKANSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
4.22
ALogP
9
HBA
5
HBD
164.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 15.0 | nM | 7.82 | 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