Compound Detail
CHEMBL4103443
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CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4103443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBDRZDOHJWSVTN-GVLRDWILSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
971.3
MW (Da)
-0.18
ALogP
11
HBA
14
HBD
370.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
32
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 6 CHEMBL2951 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Furin CHEMBL2611 | Ki | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 6 | Ki | = | 2.0 | nM | 8.7 | Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyr... | 28287731 |
| Furin | Ki | = | 3.0 | nM | 8.52 | Inhibition of recombinant human furin expressed in drosophila S2 cells using pyr... | 28287731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28287731 | 10.1021/acs.jmedchem.6b01499 | Proprotein convertase subtilisin/kexin type 6 | 1 |
| 28287731 | 10.1021/acs.jmedchem.6b01499 | Furin | 1 |
| 28287731 | 10.1021/acs.jmedchem.6b01499 | Unchecked | 1 |
| 28287731 | 10.1021/acs.jmedchem.6b01499 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine