Compound Detail
CHEMBL4218619
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
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12
Basic Information
| ChEMBL ID | CHEMBL4218619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUYKLVIBGNWACJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.86
ALogP
5
HBA
5
HBD
141.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-6 CHEMBL4448 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-6 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escher... | 30212625 |
| Trypsin | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of trypsin (unknown origin) pre-incubated for 30 mins before N-Boc-FS... | 30212625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-6 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine