Compound Detail
CHEMBL230586
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COc1ccc(CS(=O)(=O)C[C@@H](Nc2c(C)cc(C)cc2C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
Basic Information
| ChEMBL ID | CHEMBL230586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEGINLOSGMRLAL-ZQDBTRMSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
815.1
MW (Da)
5.41
ALogP
9
HBA
4
HBD
154.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.69 | 6.69 | 203.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 203.0 | nM | 6.69 | Antiviral activity against HIV1 3B in MT4 cells by MTT assay | 17537628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17537628 | 10.1016/j.bmcl.2007.05.039 | Unchecked | 2 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | MT4 | 1 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine