Compound Detail
CHEMBL408110
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O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)OCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL408110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAIHLPVEVOOIMK-QSJDGAHRSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
808.9
MW (Da)
6.08
ALogP
10
HBA
6
HBD
201.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.89
Ki 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.22 | 10.185 | 0.1 | 2 |
| CCRF-CEM CHEMBL382 | EC50 | 7.89 | 7.555 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.06 | nM | 10.22 | Tested for inhibition of HIV protease using fluorogenic substrate | - |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.07 | nM | 10.15 | Inhibitory activity against HIV protease | 9934467 |
| CCRF-CEM | EC50 | = | 13.0 | nM | 7.89 | Concentration required to produce 50 percent inhibition of HIV-1 infection in CE... | - |
| CCRF-CEM | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against HIV-I 3b in CEM cells | 9934467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934467 | 10.1016/s0960-894x(98)00657-x | Human immunodeficiency virus type 1 protease | 1 |
| 9934467 | 10.1016/s0960-894x(98)00657-x | CCRF-CEM | 1 |
| - | 10.1016/0960-894X(95)00449-4 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00449-4 | No relevant target | 1 |
| - | 10.1016/0960-894X(95)00449-4 | CCRF-CEM | 1 |
| - | 10.1016/0960-894X(95)00449-4 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine