Compound Detail
CHEMBL72958
NS-49 Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL72958 |
| Name | NS-49 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYLJNMCMDOOJRW-VIFPVBQESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
0.19
ALogP
4
HBA
3
HBD
92.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.8
Ki 2 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 6.8 | 6.65 | 158.5 | 2 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.95 | 5.95 | 1122.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 4.95 | 4.95 | 11220.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | EC50 | = | 158.49 | nM | 6.8 | Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... | 12014961 |
| Alpha-1A adrenergic receptor | EC50 | = | 316.23 | nM | 6.5 | Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 ... | 11814822 |
| Alpha-1A adrenergic receptor | Ki | = | 1122.02 | nM | 5.95 | Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... | 12014961 |
| Alpha-2C adrenergic receptor | EC50 | = | 1995.26 | nM | 5.7 | Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... | 12014961 |
| Alpha-1B adrenergic receptor | Ki | = | 11220.18 | nM | 4.95 | Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... | 12014961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16019946 | 10.1080/00498250400028197 | ADMET | 4 |
| 12014961 | 10.1021/jm000542r | Alpha-1A adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-1B adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-1D adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2A adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2C adrenergic receptor | 3 |
| 11814822 | 10.1016/s0960-894x(01)00764-8 | Alpha-1A adrenergic receptor | 2 |
| 11814822 | 10.1016/s0960-894x(01)00764-8 | Alpha-1B adrenergic receptor | 2 |
| 11814822 | 10.1016/s0960-894x(01)00764-8 | Alpha-1D adrenergic receptor | 2 |
| 12014961 | 10.1021/jm000542r | Alpha-2B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine