Compound Detail
CHEMBL3957894
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CCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@H]1CO[C@@H](n2cc(C)c(=O)[nH]c2=O)C1)N[C@@H](Cc1ccccc1)C(=O)OCCC
Basic Information
| ChEMBL ID | CHEMBL3957894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXHAQWLQKTTYCY-IBHPWDLASA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
684.7
MW (Da)
3.61
ALogP
10
HBA
3
HBD
167.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.69 | 7.26 | 20.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 20.4 | nM | 7.69 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... | 27748590 |
| NON-PROTEIN TARGET | EC50 | = | 29.2 | nM | 7.54 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 27748590 |
| NON-PROTEIN TARGET | EC50 | = | 280.0 | nM | 6.55 | Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess... | 27748590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27748590 | 10.1021/acs.jmedchem.6b01260 | NON-PROTEIN TARGET | 6 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | Unchecked | 2 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine