Compound Detail
CHEMBL182998
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COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL182998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFXFCSQUTLDLAR-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
3.48
ALogP
7
HBA
2
HBD
113.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.44 | 9.44 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.36 | nM | 9.44 | Binding constant measured against Alpha-1A adrenergic receptor in human prostate... | 15664832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664832 | 10.1016/j.bmcl.2004.11.032 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine