Compound Detail
CHEMBL601906
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CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL601906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHJZVQVHJHUWNG-LJAQVGFWSA-N |
2
Targets
4
Activities
2
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
676.8
MW (Da)
3.63
ALogP
8
HBA
2
HBD
152.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.59
Ki 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 8.68 | 8.44 | 2.1 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.59 | 6.515 | 255.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 89.0 | % | Rattus norvegicus |
| F | 31.0 | % | Canis lupus familiaris |
| Fu | 0.033 | - | Homo sapiens |
| Fu | 0.044 | - | Homo sapiens |
| Fu | 0.034 | - | Homo sapiens |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 2.1 | nM | 8.68 | Inhibition of human P2Y12 receptor expressed in CHO cells | 20097563 |
| P2Y purinoceptor 12 | Ki | = | 6.3 | nM | 8.2 | Inhibition of human P2Y12 receptor expressed in CHO cells in presence of 0.4% hu... | 20097563 |
| NON-PROTEIN TARGET | IC50 | = | 255.0 | nM | 6.59 | Antiplatelet activity in human platelet rich plasma assessed as inhibition of AD... | 20097563 |
| NON-PROTEIN TARGET | IC50 | = | 360.0 | nM | 6.44 | Antiplatelet activity in human platelet rich plasma assessed as inhibition of AD... | 20097563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20097563 | 10.1016/j.bmcl.2009.12.110 | Rattus norvegicus | 5 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | NON-PROTEIN TARGET | 4 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | Canis familiaris | 4 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | Plasma | 3 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | No relevant target | 3 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | P2Y purinoceptor 12 | 2 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | ADMET | 2 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | P2Y purinoceptor 13 | 1 |
| 20097563 | 10.1016/j.bmcl.2009.12.110 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine