Compound Detail
CHEMBL1081563
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NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1081563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORQHCKNXGKDRRO-GSDHBNRESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
1.54
ALogP
8
HBA
8
HBD
165.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.08
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein Tat CHEMBL4011 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Nucleic Acid CHEMBL345 | EC50 | 4.08 | 4.08 | 83800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein Tat | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in l... | 19896372 |
| Nucleic Acid | EC50 | = | 83800.0 | nM | 4.08 | Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 m... | 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 | Unchecked | 1 |
| 19896372 | 10.1016/j.bmcl.2009.10.078 | Protein Tat | 1 |
Data from ChEMBL 36 via Core Engine