Compound Detail
CHEMBL1075824
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NCCCC[C@@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](CCCCN)NC[C@H](Cc1c[nH]c2ccccc12)NC[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1075824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WECZCZONCFRTLO-FQEQRRFLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
936.3
MW (Da)
3.40
ALogP
13
HBA
14
HBD
269.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
36
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.62
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| Protein Tat CHEMBL4011 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | EC50 | = | 240.0 | nM | 6.62 | Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 m... | 19896372 |
| Protein Tat | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in l... | 19896372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19896372 | 10.1016/j.bmcl.2009.10.078 | HeLa | 1 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Protein Tat | 1 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine