Compound Detail
CHEMBL354502
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
Basic Information
| ChEMBL ID | CHEMBL354502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHMPQPOFMWFJEZ-WZJLIZBTSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
3.73
ALogP
7
HBA
4
HBD
122.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.74
IC50 1 meas. best 8.0
Ki 1 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Protease CHEMBL2366517 | Kd | 8.74 | 8.5433 | 1.8 | 3 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.23 | nM | 9.64 | Binding affinity against HIV-1 protease | 9083477 |
| Protease | Kd | = | 1.83 | nM | 8.74 | Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int... | 22743085 |
| Protease | Kd | = | 1.84 | nM | 8.73 | Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int... | 22743085 |
| Protease | Kd | = | 6.95 | nM | 8.16 | Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int... | 22743085 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 10.0 | nM | 8.0 | Inhibition concentration against HIV-1 protease | 9083477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083477 | 10.1021/jm960728j | Human immunodeficiency virus type 1 protease | 3 |
| 22743085 | 10.1016/j.bmc.2012.05.070 | Protease | 3 |
Data from ChEMBL 36 via Core Engine