Compound Detail
CHEMBL1075829
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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](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1075829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLKWIAJYCMNCSM-FDXDWZSASA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
834.1
MW (Da)
3.35
ALogP
12
HBA
12
HBD
230.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.05
EC50 2 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | EC50 | 5.53 | 5.53 | 2960.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Protein Tat CHEMBL4011 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | EC50 | = | 2960.0 | nM | 5.53 | Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 m... | 19896372 |
| Human immunodeficiency virus 1 | IC50 | = | 9000.0 | nM | 5.05 | Antiviral activity against HIV1 Ba-L infected in PBMCs assessed as reverse trans... | 19896372 |
| Protein Tat | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in l... | 19896372 |
| PBMC | IC50 | = | 67000.0 | nM | 4.17 | 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 | HeLa | 2 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | PBMC | 1 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Human immunodeficiency virus 1 | 1 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Unchecked | 1 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Protein Tat | 1 |
Data from ChEMBL 36 via Core Engine