Compound Detail
CHEMBL1075828
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NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1075828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCEQDZVIBGXNEW-CUPIEXAXSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
684.9
MW (Da)
2.45
ALogP
10
HBA
10
HBD
198.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.05
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | EC50 | = | 8900.0 | nM | 5.05 | Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 m... | 19896372 |
| Human immunodeficiency virus 1 | IC50 | = | 11000.0 | nM | 4.96 | Antiviral activity against HIV1 Ba-L infected in PBMCs assessed as reverse trans... | 19896372 |
| PBMC | IC50 | = | 46000.0 | nM | 4.34 | Cytotoxicity against human PBMC cells by XTT assay | 19896372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Nucleic Acid | 3 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | PBMC | 1 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine