Compound Detail
CHEMBL1917571
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COc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(-c5nnn[nH]5)c4)c3C)SC2=S)c1
Basic Information
| ChEMBL ID | CHEMBL1917571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LROXDZTUAZCFRE-MTJSOVHGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.69
ALogP
8
HBA
1
HBD
88.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.22
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of HIV1 gp41 assessed as gp41-six-helix bundle formation after 30 min... | 22014749 |
| Human immunodeficiency virus 1 | EC50 | = | 6000.0 | nM | 5.22 | 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