Compound Detail
CHEMBL91088
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O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL91088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXKYYSGBQMYTEJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
4.29
ALogP
6
HBA
2
HBD
94.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.14
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 3 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human platelet c-AMP phosphodiesterase PDE 3 | 1321911 |
| Homo sapiens | EC50 | = | 720.0 | nM | 6.14 | Inhibition of ADP-induced aggregation of human platelets | 1321911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1321911 | 10.1021/jm00092a020 | Phosphodiesterase 3 | 1 |
| 1321911 | 10.1021/jm00092a020 | Homo sapiens | 1 |
| 1321911 | 10.1021/jm00092a020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine