Compound Detail
CHEMBL299879
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O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1
Basic Information
| ChEMBL ID | CHEMBL299879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISSSVYKMIIAPTH-YGQOYYDZSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.07
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.1
IC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 5 CHEMBL4561 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Neuropeptide Y receptor type 5 CHEMBL2548 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL4777 | Ki | 4.79 | 4.79 | 16032.0 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL2587 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 5 | Ki | = | 8.0 | nM | 8.1 | Tested for radioligand binding affinity against membranes from COS-7 cells trans... | 12067557 |
| Neuropeptide Y receptor type 5 | Ki | = | 18.0 | nM | 7.75 | Functional response of NPY to inhibit forskolin-stimulated cAMP in cells stably ... | 12067557 |
| D(2) dopamine receptor | Ki | = | 63.0 | nM | 7.2 | Binding affinity against cloned human Dopamine receptor D2 was evaluated | 12067557 |
| Alpha-2C adrenergic receptor | Ki | = | 100.0 | nM | 7.0 | Bnding affinity against cloned human Alpha-2C adrenergic receptor was evaluated | 12067557 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of Beta-lactamase AmpC by quantitative high throughput screening | 19908840 |
| Neuropeptide Y receptor type 1 | Ki | = | 16032.0 | nM | 4.79 | Tested for radioligand binding affinity against membranes from COS-7 cells trans... | 12067557 |
| Neuropeptide Y receptor type 1 | Ki | = | 22000.0 | nM | 4.66 | Functional response of NPY to inhibit forskolin-stimulated cAMP in cells stably ... | 12067557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12067557 | 10.1016/s0960-894x(02)00287-1 | Neuropeptide Y receptor type 5 | 3 |
| 12067557 | 10.1016/s0960-894x(02)00287-1 | Neuropeptide Y receptor type 1 | 2 |
| 19908840 | 10.1021/jm901070c | Cruzipain | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 12067557 | 10.1016/s0960-894x(02)00287-1 | Alpha-2C adrenergic receptor | 1 |
| 12067557 | 10.1016/s0960-894x(02)00287-1 | D(2) dopamine receptor | 1 |
| 19908840 | 10.1021/jm901070c | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine