Compound Detail
CHEMBL142243
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COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL142243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVNJSMJGJDSBBV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
570.6
MW (Da)
4.26
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 6.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.5 | nM | 9.3 | In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1B adrenergic receptor | Ki | = | 440.0 | nM | 6.36 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1D adrenergic receptor | Ki | = | 640.0 | nM | 6.19 | In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... | 10579841 |
| Mu-type opioid receptor | Ki | = | 100000.0 | nM | 4.0 | Binding affinity against opioid receptor | 10579841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579841 | 10.1021/jm990201h | Rattus norvegicus | 4 |
| 10579841 | 10.1021/jm990201h | Alpha-1A adrenergic receptor | 1 |
| 10579841 | 10.1021/jm990201h | Alpha-1B adrenergic receptor | 1 |
| 10579841 | 10.1021/jm990201h | Alpha-1D adrenergic receptor | 1 |
| 10579841 | 10.1021/jm990201h | Adrenergic receptor alpha-1 | 1 |
| 10579841 | 10.1021/jm990201h | Adrenergic receptor alpha-2 | 1 |
| 10579841 | 10.1021/jm990201h | Homo sapiens | 1 |
| 10579841 | 10.1021/jm990201h | Mu-type opioid receptor | 1 |
| 10579841 | 10.1021/jm990201h | ADMET | 1 |
| 10579841 | 10.1021/jm990201h | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine