Compound Detail
CHEMBL92264
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O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
Basic Information
| ChEMBL ID | CHEMBL92264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBZFTGRXERNYTE-LGCQQFNGSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
4.01
ALogP
5
HBA
3
HBD
100.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | EC50 | 7.7 | 7.31 | 20.0 | 2 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c... | 1321910 |
| P2Y purinoceptor 12 | EC50 | = | 20.0 | nM | 7.7 | Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activati... | 1321910 |
| Oryctolagus cuniculus | EC50 | = | 50.0 | nM | 7.3 | Inhibition of platelet aggregation using collagen as activating agent in rabbit ... | 1321910 |
| P2Y purinoceptor 12 | EC50 | = | 120.0 | nM | 6.92 | Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati... | 1321910 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (c... | 1321910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1321910 | 10.1021/jm00092a019 | P2Y purinoceptor 12 | 2 |
| 1321910 | 10.1021/jm00092a019 | Phosphodiesterase 3 | 1 |
| 1321910 | 10.1021/jm00092a019 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 1321910 | 10.1021/jm00092a019 | Oryctolagus cuniculus | 1 |
| 1321910 | 10.1021/jm00092a019 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine