Compound Detail
CHEMBL569280
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CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCNC(=N)N
Basic Information
| ChEMBL ID | CHEMBL569280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACPMDCNBPZRQGO-FIXSFTCYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
-1.75
ALogP
7
HBA
13
HBD
302.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 6 CHEMBL2951 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Neuroendocrine convertase 1 CHEMBL3182 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Furin CHEMBL2611 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Proprotein convertase subtilisin/kexin type 5 CHEMBL2826 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.08 | 4.08 | 83000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 6 | Ki | = | 42.0 | nM | 7.38 | Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluoresce... | 20038105 |
| Neuroendocrine convertase 1 | Ki | = | 53.0 | nM | 7.28 | Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluoresce... | 20038105 |
| Furin | Ki | = | 78.0 | nM | 7.11 | Inhibition of human furin by fluorescence assay | 20038105 |
| Proprotein convertase subtilisin/kexin type 5 | Ki | = | 85.0 | nM | 7.07 | Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluoresce... | 20038105 |
| Coagulation factor X | Ki | = | 83000.0 | nM | 4.08 | Inhibition of factor 10a | 20038105 |
| Plasminogen | Ki | = | 97000.0 | nM | 4.01 | Inhibition of plasmin | 20038105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20038105 | 10.1021/jm9012455 | Furin | 2 |
| 20038105 | 10.1021/jm9012455 | Proprotein convertase subtilisin/kexin type 6 | 1 |
| 20038105 | 10.1021/jm9012455 | Neuroendocrine convertase 1 | 1 |
| 20038105 | 10.1021/jm9012455 | Proprotein convertase subtilisin/kexin type 5 | 1 |
| 20038105 | 10.1021/jm9012455 | Coagulation factor X | 1 |
| 20038105 | 10.1021/jm9012455 | Plasminogen | 1 |
| 20038105 | 10.1021/jm9012455 | Prothrombin | 1 |
| 20038105 | 10.1021/jm9012455 | Proprotein convertase subtilisin/kexin type 7 | 1 |
| 20038105 | 10.1021/jm9012455 | Neuroendocrine convertase 2 | 1 |
Data from ChEMBL 36 via Core Engine