Compound Detail
CHEMBL331229
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CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
Basic Information
| ChEMBL ID | CHEMBL331229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDBAWDLTLXRONJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
6.48
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 41.0 | nM | 7.39 | Ability to inhibit HIV protease purified and refolded from Escherichia coli incl... | 7658450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658450 | 10.1021/jm00018a023 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine