Compound Detail
CHEMBL285871
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O=C1N(Cc2cccc(CO)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
Basic Information
| ChEMBL ID | CHEMBL285871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCQKFPOPDUPHBO-CKOYEXALSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.08
ALogP
4
HBA
3
HBD
84.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.31 | 9.31 | 0.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 240.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.49 | nM | 9.31 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.4898 | nM | 9.31 | Inhibitory activity against HIV-1 protease | 11831910 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.4909 | nM | 9.31 | Inhibitory activity of compound against HIV-1 aspartyl protease. | 12419382 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.49 | nM | 9.31 | 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 |
| 9888839 | 10.1021/jm9803626 | Rattus norvegicus | 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