Compound Detail
CHEMBL68362
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Basic Information
| ChEMBL ID | CHEMBL68362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGSJWUROTYERJN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
2.25
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
EC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | EC50 | 6.03 | 6.03 | 930.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | EC50 | = | 930.0 | nM | 6.03 | Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction | 16513345 |
| Plasmodium falciparum | IC50 | = | 11000.0 | nM | 4.96 | In vitro inhibitory concentration against Plasmodium falciparum F32 | 12873511 |
| Human immunodeficiency virus | IC50 | = | 27400.0 | nM | 4.56 | Inhibition of HIV replication by recombinant virus assay | 16713260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873511 | 10.1016/s0960-894x(03)00509-2 | Plasmodium falciparum | 3 |
| 11591517 | 10.1016/s0960-894x(01)00562-5 | Trypanosoma cruzi | 2 |
| 16513345 | 10.1016/j.bmcl.2006.02.003 | Alpha-1D adrenergic receptor | 2 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Human immunodeficiency virus | 2 |
| 11514152 | 10.1016/s0960-894x(01)00387-0 | Leishmania braziliensis | 1 |
| 11514152 | 10.1016/s0960-894x(01)00387-0 | Leishmania amazonensis | 1 |
| 11514152 | 10.1016/s0960-894x(01)00387-0 | Leishmania donovani | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Unchecked | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | ADMET | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Protein Tat | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine