Compound Detail
CHEMBL3577576
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](OC)[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL3577576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOBNNQXGIZIFRK-ZXOGEQNHSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
2.43
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Ki 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Protease CHEMBL2366517 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 2.4 | nM | 8.62 | Antiviral activity against HIV1 by cell based MTT assay | 26010498 |
| Unchecked | Ki | = | 4.3 | nM | 8.37 | Inhibition of HIV1 protease PR20 mutant expressed in Escherichia coli BL21 (DE3)... | 26010498 |
| Protease | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of N-terminal autoprocessing of transframe region-comprising wild typ... | 26010498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26010498 | 10.1021/acs.jmedchem.5b00474 | Unchecked | 4 |
| 26010498 | 10.1021/acs.jmedchem.5b00474 | Protease | 2 |
| 26010498 | 10.1021/acs.jmedchem.5b00474 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine