Compound Detail
CHEMBL105029
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CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL105029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICIZSYQKIZGOJH-NOGAPMQYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Platelet-activating factor receptor CHEMBL250 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 12.0 | nM | 7.92 | Calcium channel blocking activity in K+ stimulated rat aorta assay | - |
| Unchecked | IC50 | = | 41.0 | nM | 7.39 | Inhibition of [3H]nitrendipine binding to dihydropyridine sites of bovine fronta... | - |
| Platelet-activating factor receptor | IC50 | = | 183.0 | nM | 6.74 | Inhibitory effect on PAF induced platelets aggregation in rabbit | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 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