Compound Detail
CHEMBL145553
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COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL145553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAPFEDPQSKFUSX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
658.7
MW (Da)
4.03
ALogP
8
HBA
1
HBD
117.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.5 | 5.5 | 3130.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.27 | 5.27 | 5370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1.7 | nM | 8.77 | In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1B adrenergic receptor | Ki | = | 3130.0 | nM | 5.5 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1D adrenergic receptor | Ki | = | 5370.0 | nM | 5.27 | 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 | 1 |
| 10579841 | 10.1021/jm990201h | Alpha-1B adrenergic receptor | 1 |
| 10579841 | 10.1021/jm990201h | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine