Compound Detail
CHEMBL358590
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CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCC(C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL358590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFFBXNUVJKJZBG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
3.88
ALogP
6
HBA
3
HBD
134.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.38 | 7.81 | 4.2 | 2 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.84 | 5.835 | 1450.0 | 2 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.68 | 5.665 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 4.2 | nM | 8.38 | In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1A adrenergic receptor | Ki | = | 58.0 | nM | 7.24 | In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1B adrenergic receptor | Ki | = | 1450.0 | nM | 5.84 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1B adrenergic receptor | Ki | = | 1480.0 | nM | 5.83 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1D adrenergic receptor | Ki | = | 2100.0 | nM | 5.68 | In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1D adrenergic receptor | Ki | = | 2260.0 | nM | 5.65 | In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... | 10579841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579841 | 10.1021/jm990201h | Alpha-1A adrenergic receptor | 2 |
| 10579841 | 10.1021/jm990201h | Alpha-1B adrenergic receptor | 2 |
| 10579841 | 10.1021/jm990201h | Alpha-1D adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine