Compound Detail
CHEMBL570295
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CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL570295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSSIJRLCRZWQPJ-MHZLTWQESA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
3.15
ALogP
8
HBA
3
HBD
161.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.31
Ki 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 9.42 | 9.295 | 0.4 | 2 |
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 7.0 | % | Rattus norvegicus |
| T1/2 | 0.001667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 0.38 | nM | 9.42 | Binding affinity at human recombinant P2Y12 receptor expressed in CHO cells by r... | 19796941 |
| P2Y purinoceptor 12 | Ki | = | 0.68 | nM | 9.17 | Inhibition of human P2Y12 receptor expressed in CHO cells | 20097563 |
| P2Y purinoceptor 12 | IC50 | = | 490.0 | nM | 6.31 | Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as ... | 19796941 |
| NON-PROTEIN TARGET | IC50 | = | 1200.0 | nM | 5.92 | Antiplatelet activity in human platelet rich plasma assessed as inhibition of AD... | 20097563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Rattus norvegicus | 4 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | P2Y purinoceptor 12 | 4 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Liver microsomes | 2 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Unchecked | 2 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | NON-PROTEIN TARGET | 2 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | ADMET | 2 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Cytochrome P450 3A4 | 1 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Cytochrome P450 2D6 | 1 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Cytochrome P450 2C9 | 1 |
| 19796941 | 10.1016/j.bmcl.2009.09.017 | Cytochrome P450 1A2 | 1 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine