Compound Detail
CHEMBL2348373
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CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCCC1
Basic Information
| ChEMBL ID | CHEMBL2348373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJQFNRKCHMXBQG-CIAFKFPVSA-N |
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
1.90
ALogP
6
HBA
4
HBD
104.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
EC50 4 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dengue virus CHEMBL613757 | IC50 | 7.16 | 6.576 | 70.0 | 5 |
| Unchecked CHEMBL612545 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Bovine viral diarrhea virus 1 CHEMBL612571 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Dengue virus CHEMBL613757 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Tacaribe virus CHEMBL613131 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dengue virus | IC50 | = | 70.0 | nM | 7.16 | AntiDengue activity HCI DV1/A549 IC50 (uM) | - |
| Dengue virus | IC50 | = | 80.0 | nM | 7.1 | AntiDengue activity HCI DV3/A549 IC50 (uM) | - |
| Dengue virus | IC50 | = | 200.0 | nM | 6.7 | AntiDengue activity HCI DV4/A549 IC50 (uM) | - |
| Bovine viral diarrhea virus 1 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against BVDV infected in MDBK cells assessed as reduction of ... | 23453839 |
| Unchecked | EC50 | = | 400.0 | nM | 6.4 | BVDV antiviral and plaque assays: To evaluate antiviral activity against BVDV, a... | - |
| Dengue virus | IC50 | = | 600.0 | nM | 6.22 | AntiDengue activity HCI DV2/A549 IC50 (uM) | - |
| Dengue virus | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against Dengue virus infected in BHK cells | 23453839 |
| Tacaribe virus | EC50 | = | 1000.0 | nM | 6.0 | Antiviral activity against Tacaribe virus infected in human Huh7.5 cells | 23453839 |
| Dengue virus | IC50 | = | 2000.0 | nM | 5.7 | AntiDengue activity HCI DV2/Huh7 IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Dengue virus | 5 |
| 23453839 | 10.1016/j.bmcl.2013.01.108 | ADMET | 3 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 2 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | A549 | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| 23453839 | 10.1016/j.bmcl.2013.01.108 | Bovine viral diarrhea virus 1 | 1 |
| 23453839 | 10.1016/j.bmcl.2013.01.108 | Dengue virus | 1 |
| 23453839 | 10.1016/j.bmcl.2013.01.108 | Tacaribe virus | 1 |
Data from ChEMBL 36 via Core Engine