Compound Detail
CHEMBL1650599
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COc1ccc2c(c1)OC/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 | CHEMBL1650599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHDXBRHKJBXVOE-PQUVHYSFSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
616.7
MW (Da)
3.26
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.85 | 6.795 | 14.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 14.0 | nM | 7.85 | Antiviral activity against HIV1 LAI infected in human MT2 cells by MTT assay | 20439612 |
| Human immunodeficiency virus 1 | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against HIV1 expressing protease L10I/L24I/M46I/V82I/I84V mut... | 20439612 |
| Human immunodeficiency virus 1 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against HIV1 expressing protease L10F/M46I/T91S mutant infect... | 20439612 |
| Human immunodeficiency virus 1 | EC50 | = | 520.0 | nM | 6.28 | Antiviral activity against HIV1 expressing protease L10F/M46M,I/Q61Q mutant infe... | 20439612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20439612 | 10.1128/aac.01766-09 | Human immunodeficiency virus 1 | 9 |
| 20439612 | 10.1128/aac.01766-09 | Human immunodeficiency virus 2 | 2 |
| 20439612 | 10.1128/aac.01766-09 | Human immunodeficiency virus type 1 protease | 2 |
| 20439612 | 10.1128/aac.01766-09 | MT2 | 1 |
| 20439612 | 10.1128/aac.01766-09 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine