Compound Detail
CHEMBL577560
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COc1ccc2c(c1)OCCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL577560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAUIHFDXSPYWNF-SSJVAFASSA-N |
3
Targets
20
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
4.04
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 18 meas. best 8.4
IC50 1 meas. best 8.54
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.4 | 7.2706 | 4.0 | 16 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.75 | 7.675 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20439612 | 10.1128/aac.01766-09 | Human immunodeficiency virus 1 | 28 |
| 20439612 | 10.1128/aac.01766-09 | Human immunodeficiency virus 2 | 2 |
| 19746963 | 10.1021/jm900695w | Human immunodeficiency virus 1 | 1 |
| 19746963 | 10.1021/jm900695w | Protease | 1 |
| 20439612 | 10.1128/aac.01766-09 | MT2 | 1 |
| 20439612 | 10.1128/aac.01766-09 | ADMET | 1 |
| 20439612 | 10.1128/aac.01766-09 | Protease | 1 |
Data from ChEMBL 36 via Core Engine