Compound Detail
CHEMBL3747339
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COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccn5)cccc4C3O)c12
Basic Information
| ChEMBL ID | CHEMBL3747339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMMHAVDXISCRPS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
2.78
ALogP
9
HBA
2
HBD
139.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.34 | 8.34 | 4.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4.62 | nM | 8.34 | Antiviral activity against HIV-1 expressing JRFL envelope infected in human HeLa... | 26584882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26584882 | 10.1016/j.bmcl.2015.11.009 | Liver microsome | 3 |
| 26584882 | 10.1016/j.bmcl.2015.11.009 | Human immunodeficiency virus 1 | 1 |
| 26584882 | 10.1016/j.bmcl.2015.11.009 | HeLa | 1 |
| 26584882 | 10.1016/j.bmcl.2015.11.009 | No relevant target | 1 |
| 26584882 | 10.1016/j.bmcl.2015.11.009 | Liver | 1 |
Data from ChEMBL 36 via Core Engine