Compound Detail
CHEMBL1627209
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O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@@H](Cc1ccccc1)C[S+]([O-])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1627209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHSVXEFQUUMNOF-BPUVTEHRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
4.00
ALogP
5
HBA
4
HBD
121.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 21.1 | nM | 7.68 | Inhibition of HIV1 recombinant protease | 17822899 |
| Protease | IC50 | = | 21.0 | nM | 7.68 | Inhibition of HIV1 protease | 18829317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17822899 | 10.1016/j.bmcl.2007.07.095 | Protease | 1 |
| 18829317 | 10.1016/j.bmcl.2008.09.044 | Protease | 1 |
Data from ChEMBL 36 via Core Engine