Compound Detail
CHEMBL396462
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COc1ccc(CSC[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 | CHEMBL396462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJUOBTHUYXXKOV-ZQDBTRMSSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
783.1
MW (Da)
6.73
ALogP
8
HBA
4
HBD
120.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.17
IC50 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.17 | 8.068 | 0.7 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.26 | nM | 9.59 | Inhibition of HIV protease | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 0.67 | nM | 9.17 | Antiviral activity against nelfinavir-resistant HIV1 NL432 | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 9.3 | nM | 8.03 | Antiviral activity against HIV1 3B in MT4 cells by MTT assay | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 16.0 | nM | 7.8 | Antiviral activity against HIV1 NL432 | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against ritonavir-resistant HIV1 NL432 | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 23.0 | nM | 7.64 | Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 | 17537628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17537628 | 10.1016/j.bmcl.2007.05.039 | Human immunodeficiency virus 1 | 5 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | Unchecked | 3 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine