Compound Detail
CHEMBL2401864
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CN(C)CC(C)(C)COc1cccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2401864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZVJPIZZUWALPO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
9.02
ALogP
7
HBA
1
HBD
59.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Ki 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.92 | 7.92 | 12.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 4.9333 | 5200.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | Ki | = | 12.0 | nM | 7.92 | Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells af... | 23769642 |
| P2Y purinoceptor 1 | Ki | = | 12.0 | nM | 7.92 | Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293... | 23743287 |
| P2Y purinoceptor 1 | Ki | = | 12.0 | nM | 7.92 | Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK2... | 24767843 |
| NON-PROTEIN TARGET | IC50 | = | 5200.0 | nM | 5.28 | Antiplatelet activity in human platelet rich plasma assessed as inhibition of AD... | 23743287 |
| NON-PROTEIN TARGET | IC50 | = | 5200.0 | nM | 5.28 | Antiplatelet activity in human platelet-rich plasma assessed as inhibition of AD... | 24767843 |
| NON-PROTEIN TARGET | IC50 | = | 57000.0 | nM | 4.24 | Antiplatelet activity in human platelet-rich plasma assessed as inhibition of AD... | 24767843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23769642 | 10.1016/j.bmcl.2013.05.087 | Rattus norvegicus | 3 |
| 23743287 | 10.1016/j.bmcl.2013.05.025 | Rattus norvegicus | 3 |
| 23743287 | 10.1016/j.bmcl.2013.05.025 | NON-PROTEIN TARGET | 2 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | NON-PROTEIN TARGET | 2 |
| 23769642 | 10.1016/j.bmcl.2013.05.087 | Serum | 1 |
| 23769642 | 10.1016/j.bmcl.2013.05.087 | NON-PROTEIN TARGET | 1 |
| 23769642 | 10.1016/j.bmcl.2013.05.087 | P2Y purinoceptor 1 | 1 |
| 23743287 | 10.1016/j.bmcl.2013.05.025 | Serum | 1 |
| 23743287 | 10.1016/j.bmcl.2013.05.025 | P2Y purinoceptor 1 | 1 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine