Compound Detail
CHEMBL198998
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COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL198998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LABAQTPHGNVXGB-GRKNLSHJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
669.7
MW (Da)
4.63
ALogP
9
HBA
3
HBD
141.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.4 | 7.825 | 4.0 | 2 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.27 | 7.23 | 54.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against HIV1 in the absence of human serum | 16203141 |
| Human immunodeficiency virus | EC50 | = | 54.0 | nM | 7.27 | Antiviral activity against indinavir resistant HIV IND-R mutant strain | 16203141 |
| Human immunodeficiency virus 1 | EC50 | = | 56.0 | nM | 7.25 | Antiviral activity against HIV1 in the presence of 50% human serum | 16203141 |
| Human immunodeficiency virus | EC50 | = | 65.0 | nM | 7.19 | Antiviral activity against Lopinavir resistant HIV A17 mutant strain | 16203141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus 1 | 2 |
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus | 2 |
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine