Compound Detail
CHEMBL3263076
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Cc1cc(-c2nnc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)s2)n(C)n1
Basic Information
| ChEMBL ID | CHEMBL3263076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHBAYXBBRZABLL-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
578.2
MW (Da)
6.88
ALogP
9
HBA
2
HBD
82.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Ki 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 9.7 | 8.94 | 0.2 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-... | 24767843 |
| P2Y purinoceptor 1 | IC50 | = | 6.6 | nM | 8.18 | Binding Assay: A membrane binding assay was used to identify inhibitors of [33P]... | - |
| P2Y purinoceptor 1 | Ki | = | 6.6 | nM | 8.18 | Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK2... | 24767843 |
| NON-PROTEIN TARGET | IC50 | = | 900.0 | nM | 6.05 | Antiplatelet activity in human platelet-rich plasma assessed as inhibition of AD... | 24767843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24767843 | 10.1016/j.bmcl.2014.04.011 | P2Y purinoceptor 1 | 2 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | NON-PROTEIN TARGET | 1 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine