Compound Detail
CHEMBL38339
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N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL38339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHLVDKMRDDJFBG-CKOYEXALSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
5.84
ALogP
4
HBA
1
HBD
91.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.96 | 7.96 | 11.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 11.0 | nM | 7.96 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 10.96 | nM | 7.96 | Inhibitory activity against HIV-1 protease | 11831910 |
| Human immunodeficiency virus type 1 protease | Ki | = | 10.99 | nM | 7.96 | Inhibitory activity of compound against HIV-1 aspartyl protease. | 12419382 |
| Human immunodeficiency virus type 1 protease | Ki | = | 11.0 | nM | 7.96 | Binding affinity against HIV protease | 9171880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888839 | 10.1021/jm9803626 | Human immunodeficiency virus type 1 protease | 1 |
| 9888839 | 10.1021/jm9803626 | MT2 | 1 |
| 11831910 | 10.1021/jm010417v | Human immunodeficiency virus type 1 protease | 1 |
| 12419382 | 10.1016/s0960-894x(02)00741-2 | Human immunodeficiency virus type 1 protease | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 protease | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | 1 |
Data from ChEMBL 36 via Core Engine