Compound Detail
CHEMBL396334
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CC(=O)NC(CSc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
Basic Information
| ChEMBL ID | CHEMBL396334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMVQDTQPSGHVOU-UDIDIHRUSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
712.9
MW (Da)
4.83
ALogP
7
HBA
4
HBD
127.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.14 | 7.67 | 7.2 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 7.2 | nM | 8.14 | Antiviral activity against nelfinavir-resistant HIV1 NL432 | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 17.0 | nM | 7.77 | Antiviral activity against HIV1 NL432 | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 18.0 | nM | 7.75 | Antiviral activity against HIV1 3B in MT4 cells by MTT assay | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 32.0 | nM | 7.5 | Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 | 17537628 |
| Human immunodeficiency virus 1 | EC50 | = | 65.0 | nM | 7.19 | Antiviral activity against ritonavir-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 | 2 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine