Compound Detail
CHEMBL4532385
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CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1
Basic Information
| ChEMBL ID | CHEMBL4532385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALWBGUNCNDFMFE-QKULBLGOSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
2.68
ALogP
8
HBA
3
HBD
134.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.24
Ki 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 11.0 | 10.55 | 0.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.24 | 6.9975 | 5.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.01 | nM | 11.0 | Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-... | 31386368 |
| Protease | Ki | = | 0.08 | nM | 10.1 | Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli... | 31386368 |
| Human immunodeficiency virus 1 | EC50 | = | 5.7 | nM | 8.24 | Antiviral activity against wild-type HIV1 NL4-3 infected in human TZM-bl cells p... | 31386368 |
| Human immunodeficiency virus 1 | EC50 | = | 52.0 | nM | 7.28 | Antiviral activity against multidrug-resistant HIV1 NL4-3 SLK19 infected in huma... | 31386368 |
| Human immunodeficiency virus 1 | EC50 | = | 310.0 | nM | 6.51 | Antiviral activity against multidrug-resistant HIV1 NL4-3 VSL20 infected in huma... | 31386368 |
| Human immunodeficiency virus 1 | EC50 | = | 1087.0 | nM | 5.96 | Antiviral activity against multidrug-resistant HIV1 NL4-3 KY24 infected in human... | 31386368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31386368 | 10.1021/acs.jmedchem.9b00838 | Human immunodeficiency virus 1 | 4 |
| 31386368 | 10.1021/acs.jmedchem.9b00838 | Unchecked | 3 |
| 31386368 | 10.1021/acs.jmedchem.9b00838 | Protease | 2 |
Data from ChEMBL 36 via Core Engine