Compound Detail
CHEMBL3126104
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CC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](N)C[C@H](N)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3126104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTSGZJWSKVMODX-KSZLIROESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
0.00
ALogP
6
HBA
4
HBD
144.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.2
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 6300.0 | nM | 5.2 | Binding affinity to Hepatitis C virus genotype 1b IRES RNA subdomain 2a assessed... | 24138284 |
| Hepatitis C virus | IC50 | = | 10000.0 | nM | 5.0 | Antiviral activity against Hepatitis C virus genotype 1b infected in BM4-5 FEO r... | 29097169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24138284 | 10.1021/jm401312n | Hepatitis C virus | 1 |
| 24138284 | 10.1021/jm401312n | Unchecked | 1 |
| 29097169 | 10.1016/j.bmcl.2017.10.052 | Hepatitis C virus | 1 |
| 38784459 | 10.1039/d3md00696d | Internal ribosome entry site (IRES) | 1 |
Data from ChEMBL 36 via Core Engine