Compound Detail
CHEMBL1917736
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COc1ccc(N2C(=O)N/C(=C\c3cc(C)n(-c4cccc(-c5nnn[nH]5)c4)c3C)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1917736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIMSPIRIYHLVEM-BKUYFWCQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.38
ALogP
7
HBA
2
HBD
118.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.29
IC50 1 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.29 | 4.29 | 51600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 22600.0 | nM | 4.65 | Inhibition of HIV1 gp41 assessed as gp41-six-helix bundle formation after 30 min... | 22014749 |
| Human immunodeficiency virus 1 | EC50 | = | 51600.0 | nM | 4.29 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 22014749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22014749 | 10.1016/j.bmc.2011.09.047 | Unchecked | 2 |
| 22014749 | 10.1016/j.bmc.2011.09.047 | Human immunodeficiency virus 1 | 1 |
| 22014749 | 10.1016/j.bmc.2011.09.047 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine