Compound Detail
CHEMBL278928
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O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)S1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL278928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WALQPAXBTKJPQQ-HTQIHCHASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
4.04
ALogP
5
HBA
3
HBD
110.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| MT4 CHEMBL388 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.8 | nM | 9.1 | Inhibition of HIV protease | 10866371 |
| MT4 | IC50 | = | 1500.0 | nM | 5.82 | Compound was evaluated for its antiviral inhibition in MT-4 cell culture | 10866371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10866371 | 10.1016/s0960-894x(00)00163-3 | Human immunodeficiency virus type 1 protease | 1 |
| 10866371 | 10.1016/s0960-894x(00)00163-3 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine