Compound Detail
CHEMBL4113712
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)Nc1cccc(NC(=O)[C@H](C)CCC[C@@H](c2ncc(-c3cncnc3)[nH]2)N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c1
Basic Information
| ChEMBL ID | CHEMBL4113712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKGNMUDERHNLFP-WINIVTDRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
664.1
MW (Da)
6.78
ALogP
7
HBA
3
HBD
142.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 8.41 | 8.41 | 3.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 3.9 | nM | 8.41 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 3.9 | nM | 8.41 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
Data from ChEMBL 36 via Core Engine