Compound Detail
CHEMBL381629
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CC(C)CC(=O)N1C[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(N)c2)C(=O)N1Cc1cccc(N)c1
Basic Information
| ChEMBL ID | CHEMBL381629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPSCQTLVJDGGKL-VSGBNLITSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
4.05
ALogP
5
HBA
3
HBD
116.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 5.68 | 5.68 | 2070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 37.0 | nM | 7.43 | Antiviral activity against HIV1 in the absence of human serum | 16203141 |
| Human immunodeficiency virus | EC50 | = | 2070.0 | nM | 5.68 | Antiviral activity against Lopinavir resistant HIV A17 mutant strain | 16203141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus type 1 protease | 1 |
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus 1 | 1 |
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus | 1 |
Data from ChEMBL 36 via Core Engine