Compound Detail
CHEMBL109952
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=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL109952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNOFYWJFSHHUJW-NDYAMACHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
4.39
ALogP
5
HBA
5
HBD
118.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Ki 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| HIV protease CHEMBL3638323 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Protease CHEMBL2366517 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.16 | 9.16 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.37 | nM | 9.43 | Inhibition of HIV-1 protease | 21413808 |
| HIV protease | Ki | = | 0.37 | nM | 9.43 | Inhibition of recombinant HIV protease expressed in inclusion bodies of Escheric... | 29039662 |
| Protease | IC50 | = | 0.6 | nM | 9.22 | Inhibition of HIV1 protease | 18829317 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6918 | nM | 9.16 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6918 | nM | 9.16 | Inhibition of HIV-1 protease was determined in vitro | 7830273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
| 12061879 | 10.1021/jm0105833 | Human immunodeficiency virus type 1 protease | 1 |
| 18829317 | 10.1016/j.bmcl.2008.09.044 | Protease | 1 |
| 21413808 | 10.1021/jm1013693 | Human immunodeficiency virus 1 | 1 |
| 21413808 | 10.1021/jm1013693 | Protease | 1 |
| 29039662 | 10.1021/acs.jmedchem.7b00718 | HIV protease | 1 |
Data from ChEMBL 36 via Core Engine