Compound Detail
CHEMBL145353
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)C1(c2ccccc2)CCN(CCCCCN2C(C)=NC(C)=C(C(N)=O)C2c2ccc(F)cc2F)CC1
Basic Information
| ChEMBL ID | CHEMBL145353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFXXQERUKWXMIU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
4.88
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.16 | 6.16 | 690.0 | 1 |
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 | Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1B adrenergic receptor | Ki | = | 410.0 | nM | 6.39 | Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... | 10579843 |
| Alpha-1D adrenergic receptor | Ki | = | 690.0 | nM | 6.16 | Binding affinity against Alpha-1D adrenergic receptor (recombinant human recepto... | 10579843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579843 | 10.1021/jm9902032 | Alpha-1A adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Alpha-1B adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Alpha-1D adrenergic receptor | 1 |
| 10579843 | 10.1021/jm9902032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine