Compound Detail
CHEMBL340616
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O=S1(=O)N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
Basic Information
| ChEMBL ID | CHEMBL340616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWUYZKRFZVNVEM-WZJLIZBTSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
2.85
ALogP
8
HBA
4
HBD
140.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.51
Kd 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.51 | 8.51 | 3.1 | 3 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 7.4 | 7.4 | 39.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 3.1 | nM | 8.51 | Inhibition constant against HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Ki | = | 3.1 | nM | 8.51 | Inhibitory activity against HIV-1 Protease expressed in Escherichia coli | 10514275 |
| Human immunodeficiency virus type 1 protease | Ki | = | 3.1 | nM | 8.51 | Inhibition constant for human immunodeficiency virus type 1 protease | 15537350 |
| Human immunodeficiency virus type 1 protease | Kd | = | 39.8 | nM | 7.4 | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Kd | = | 39.8 | nM | 7.4 | 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 |
| 10514275 | 10.1021/jm991054q | Human immunodeficiency virus type 1 protease | 1 |
| 15537350 | 10.1021/jm0499110 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine