Compound Detail
CHEMBL357628
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CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL357628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGWWSFHSBLBNGD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
3.84
ALogP
5
HBA
3
HBD
131.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.89 | 5.89 | 1280.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 4.29 | 4.29 | 51000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 8.0 | % | Rattus norvegicus |
| F | 32.0 | % | Canis lupus familiaris |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 2.3 | 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 | = | 0.7 | nM | 9.15 | In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1B adrenergic receptor | Ki | = | 610.0 | nM | 6.21 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1D adrenergic receptor | Ki | = | 1280.0 | nM | 5.89 | In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... | 10579841 |
| Mu-type opioid receptor | Ki | = | 51000.0 | nM | 4.29 | Binding affinity against opioid receptor | 10579841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579841 | 10.1021/jm990201h | Rattus norvegicus | 5 |
| 10579841 | 10.1021/jm990201h | Canis familiaris | 3 |
| 10579841 | 10.1021/jm990201h | ADMET | 2 |
| 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 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine