Compound Detail
CHEMBL3746318
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COc1cnc(C(=O)NCCO)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
Basic Information
| ChEMBL ID | CHEMBL3746318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUMDWLIDAVHZAS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
2.12
ALogP
7
HBA
3
HBD
137.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.36 | 9.36 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.44 | nM | 9.36 | 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 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine