Compound Detail
CHEMBL589518
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CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)cc(-c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL589518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQIGSADDMXCJMD-MHZLTWQESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
3.23
ALogP
8
HBA
3
HBD
144.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 8.4 | 8.4 | 4.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 4.0 | nM | 8.4 | Inhibition of human P2Y12 receptor expressed in CHO cells | 20097563 |
| P2Y purinoceptor 12 | Ki | = | 4.0 | nM | 8.4 | Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO ... | 20141147 |
| NON-PROTEIN TARGET | IC50 | = | 910.0 | nM | 6.04 | Antiplatelet activity in human platelet rich plasma assessed as inhibition of AD... | 20097563 |
| NON-PROTEIN TARGET | IC50 | = | 910.0 | nM | 6.04 | Antiplatelet aggregation activity against adenosine diphosphate-induced human pl... | 20141147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20097563 | 10.1016/j.bmcl.2009.12.110 | NON-PROTEIN TARGET | 2 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | ADMET | 2 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | P2Y purinoceptor 12 | 1 |
| 20141147 | 10.1021/jm901518t | NON-PROTEIN TARGET | 1 |
| 20141147 | 10.1021/jm901518t | Platelet | 1 |
| 20141147 | 10.1021/jm901518t | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine