Compound Detail
CHEMBL184010
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CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL184010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFHLJHZZZQIWTQ-XFASLETNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
728.2
MW (Da)
2.15
ALogP
12
HBA
4
HBD
179.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.04 | nM | 10.4 | inhibitory concentration against HIV-1 protease from PI-resistant clinical isola... | 15324882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15324882 | 10.1016/j.bmcl.2004.06.092 | MT4 | 5 |
| 15324882 | 10.1016/j.bmcl.2004.06.092 | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine