Compound Detail
CHEMBL1235296
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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1235296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTXPPIBCRQQDJL-DNNFQJJYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
687.8
MW (Da)
-0.77
ALogP
9
HBA
7
HBD
235.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 12.0 | nM | 7.92 | 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