Compound Detail
CHEMBL49949
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CCO/C(O)=C1\C(COCCN2CCN(CCN(CC)CC)CC2)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL49949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGEWODDSZAAYKH-SJCQXOIGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
577.2
MW (Da)
4.11
ALogP
9
HBA
1
HBD
87.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1000.0 | nM | 6.0 | In vitro calcium antagonist activity was assessed against calcium induced constr... | 2943898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2943898 | 10.1021/jm00159a022 | NON-PROTEIN TARGET | 1 |
| 2943898 | 10.1021/jm00159a022 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine