Compound Detail
CHEMBL267098
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O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](C3CCCCC3)[C@H](O)[C@@H](O)[C@H]2C2CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL267098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMIMFKATLFLNPM-GLGKVNTQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
809.0
MW (Da)
8.00
ALogP
7
HBA
6
HBD
179.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.54 | 9.54 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.29 | nM | 9.54 | Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay | 9871711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871711 | 10.1016/s0960-894x(98)00175-9 | Human immunodeficiency virus type 1 protease | 1 |
| 9871711 | 10.1016/s0960-894x(98)00175-9 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine