Compound Detail
CHEMBL53019
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CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL53019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICIZSYQKIZGOJH-SHHOIMCASA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
4.97
ALogP
8
HBA
1
HBD
95.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 8.3 | 8.075 | 5.0 | 2 |
| Platelet-activating factor receptor CHEMBL250 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 5.012 | nM | 8.3 | Concentration required to block Ca+2-induced contraction of K+ depolarized rat a... | 2342074 |
| Rattus norvegicus | IC50 | = | 14.0 | nM | 7.85 | Calcium channel blocking activity in K+ stimulated rat aorta assay | - |
| Platelet-activating factor receptor | IC50 | = | 21.0 | nM | 7.68 | Inhibitory effect on PAF induced platelets aggregation in rabbit | - |
| Unchecked | IC50 | = | 96.0 | nM | 7.02 | Inhibition of [3H]nitrendipine binding to dihydropyridine sites of bovine fronta... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2342074 | 10.1021/jm00168a041 | Rattus norvegicus | 1 |
| 2342074 | 10.1021/jm00168a041 | Cavia porcellus | 1 |
| 2342074 | 10.1021/jm00168a041 | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00542-7 | Platelet-activating factor receptor | 1 |
| - | 10.1016/0960-894X(95)00542-7 | Rattus norvegicus | 1 |
| - | 10.1016/0960-894X(95)00542-7 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine