Compound Detail
CHEMBL99864
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CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
Basic Information
| ChEMBL ID | CHEMBL99864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPNQDPLKZHXMSB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
679.9
MW (Da)
6.09
ALogP
7
HBA
3
HBD
139.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.62 | 6.62 | 237.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.46 | 6.46 | 347.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.45 | 6.45 | 355.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.34 | 6.34 | 454.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 5.1 | nM | 8.29 | Binding affinity against human Alpha-1a adrenergic receptor | 10522703 |
| Alpha-2A adrenergic receptor | Ki | = | 99.0 | nM | 7.0 | Binding affinity against human Alpha-2a adrenergic receptor | 10522703 |
| Alpha-2B adrenergic receptor | Ki | = | 237.0 | nM | 6.62 | Binding affinity against human Alpha-2b adrenergic receptor | 10522703 |
| Alpha-1B adrenergic receptor | Ki | = | 347.0 | nM | 6.46 | Binding affinity against human Alpha-1b adrenergic receptor | 10522703 |
| Alpha-2C adrenergic receptor | Ki | = | 355.0 | nM | 6.45 | Binding affinity against human Alpha-2c adrenergic receptor | 10522703 |
| Alpha-1D adrenergic receptor | Ki | = | 454.0 | nM | 6.34 | Binding affinity against human Alpha-1d adrenergic receptor | 10522703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Unchecked | 3 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-1D adrenergic receptor | 2 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-1A adrenergic receptor | 1 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-1B adrenergic receptor | 1 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-2A adrenergic receptor | 1 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-2B adrenergic receptor | 1 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-2C adrenergic receptor | 1 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Adrenergic receptors; alpha-1 A & B | 1 |
Data from ChEMBL 36 via Core Engine