Compound Detail
CHEMBL2402011
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O=C(c1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL2402011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNCUAOLJTIQUNS-UEQSERJNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
1.78
ALogP
6
HBA
4
HBD
104.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| Bovine viral diarrhea virus 1 CHEMBL612571 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| Tacaribe virus CHEMBL613131 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bovine viral diarrhea virus 1 | EC50 | = | 320.0 | nM | 6.5 | Antiviral activity against Bovine viral diarrhea virus infected in MDBK cells as... | 23747225 |
| Unchecked | EC50 | = | 320.0 | nM | 6.5 | BVDV antiviral and plaque assays: To evaluate antiviral activity against BVDV, a... | - |
| Tacaribe virus | EC50 | = | 600.0 | nM | 6.22 | Antiviral activity against Tacaribe virus infected in human Huh7.5 cells assesse... | 23747225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23747225 | 10.1016/j.bmcl.2013.04.052 | ADMET | 2 |
| 23747225 | 10.1016/j.bmcl.2013.04.052 | Liver microsomes | 2 |
| 23747225 | 10.1016/j.bmcl.2013.04.052 | Tacaribe virus | 1 |
| 23747225 | 10.1016/j.bmcl.2013.04.052 | Bovine viral diarrhea virus 1 | 1 |
| 23747225 | 10.1016/j.bmcl.2013.04.052 | Liver | 1 |
Data from ChEMBL 36 via Core Engine