Compound Detail
CHEMBL2049016
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CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCN
Basic Information
| ChEMBL ID | CHEMBL2049016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSHXKBCPTDSUDB-LSQMVHIFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
-1.05
ALogP
9
HBA
11
HBD
275.4
PSA (Ų)
0.02
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Furin CHEMBL2611 | Ki | 6.26 | 6.26 | 553.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Furin | Ki | = | 553.0 | nM | 6.26 | Inhibition of furin | 22682919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22682919 | 10.1016/j.bmc.2012.05.029 | Furin | 1 |
Data from ChEMBL 36 via Core Engine