Compound Detail
CHEMBL150908
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CC(C)(C)NC(=O)c1ccccc1NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL150908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPWARPHZHOFXPU-DTXPUJKBSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
2.94
ALogP
7
HBA
6
HBD
175.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.44
Ki 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.26 | 7.26 | 55.0 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 6.44 | 6.44 | 366.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 55.0 | nM | 7.26 | Inhibition constant against HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Ki | = | 55.0 | nM | 7.26 | Inhibition constant for human immunodeficiency virus type 1 protease | 15537350 |
| Human immunodeficiency virus type 1 protease | Kd | = | 366.0 | nM | 6.44 | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Kd | = | 366.0 | nM | 6.44 | Binding affinity for human immunodeficiency virus type 1 protease | 15537350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459011 | 10.1021/jm0208370 | Human immunodeficiency virus type 1 protease | 4 |
| 15537350 | 10.1021/jm0499110 | Human immunodeficiency virus type 1 protease | 4 |
| 15537350 | 10.1021/jm0499110 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine