Compound Detail
CHEMBL20240
YM-60828 Enter ChEMBL ID:
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CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL20240 |
| Name | YM-60828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPBKHEMDWREFJJ-UHFFFAOYSA-N |
6
Targets
9
Activities
2
Assay Types
1
PK Parameters
15
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
3.39
ALogP
6
HBA
4
HBD
160.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.89
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.89 | 8.8067 | 1.3 | 3 |
| Coagulation factor X CHEMBL244 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Coagulation factor X CHEMBL5169103 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Trypsin II CHEMBL4290 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.8 | 6.8 | 159.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 20.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.3 | nM | 8.89 | Binding affinity against Coagulation factor X | 10669559 |
| Coagulation factor X | Ki | = | 1.3 | nM | 8.89 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration to factor Xa | 12565972 |
| Coagulation factor X | Ki | = | 2.3 | nM | 8.64 | Inhibitory concentration against human Coagulation factor Xa (fXa) | 11881991 |
| Coagulation factor X | IC50 | = | 6.0 | nM | 8.22 | Inhibition of mouse FXa | 34902735 |
| Prothrombin | IC50 | = | 7.7 | nM | 8.11 | Inhibitory concentration against prothrombin | 10669559 |
| Unchecked | Ki | = | 46.0 | nM | 7.34 | Inhibition of trypsin | 20503967 |
| Trypsin II | IC50 | = | 63.0 | nM | 7.2 | Inhibitory concentration against trypsin | 12565972 |
| Serine protease 1 | Ki | = | 159.0 | nM | 6.8 | Inhibitory concentration against bovine trypsin | 11881991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Prothrombin | 2 |
| 11881991 | 10.1021/jm010944e | Coagulation factor X | 1 |
| 11881991 | 10.1021/jm010944e | Serine protease 1 | 1 |
| 11881991 | 10.1021/jm010944e | Prothrombin | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Coagulation factor X | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Trypsin II | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Unchecked | 1 |
| 10669559 | 10.1021/jm990412m | Coagulation factor X | 1 |
| 16931010 | 10.1016/j.bmcl.2006.08.039 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
| 20503967 | 10.1021/jm100146h | Prothrombin | 1 |
| 20503967 | 10.1021/jm100146h | Unchecked | 1 |
| 20503967 | 10.1021/jm100146h | Rhesus monkey | 1 |
| 34902735 | 10.1016/j.ejmech.2021.114035 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine