Compound Detail
CHEMBL4212332
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Basic Information
| ChEMBL ID | CHEMBL4212332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBUSMXLYARPCKI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.93
ALogP
6
HBA
1
HBD
78.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-6 CHEMBL4448 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.56 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-6 | IC50 | = | 640.0 | nM | 6.19 | Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escher... | 30212625 |
| Trypsin | IC50 | = | 38000.0 | nM | 4.42 | 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 | 9 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Trypsin | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Prothrombin | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Coagulation factor X | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine