Compound Detail
CHEMBL4203193
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Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(OC(=O)C(C)c1c(C)[nH]c2ccccc12)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4203193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUBYSXSJWYFBBX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
5.50
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-6 CHEMBL4448 | IC50 | 5.64 | 5.64 | 2310.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.68 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-6 | IC50 | = | 2310.0 | nM | 5.64 | Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escher... | 30212625 |
| Trypsin | IC50 | = | 61000.0 | nM | 4.21 | 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 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine