Compound Detail
CHEMBL4218203
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Basic Information
| ChEMBL ID | CHEMBL4218203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWHVQGGLXPNNBI-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
4.00
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-6 CHEMBL4448 | IC50 | 6.89 | 6.61 | 130.0 | 2 |
| Kallikrein-5 CHEMBL4447 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Kallikrein-14 CHEMBL2641 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Kallikrein-7 CHEMBL2443 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.43 | hr | Homo sapiens |
| T1/2 | 4.22 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-6 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escher... | 30212625 |
| Kallikrein-6 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of KLK6 (unknown origin) expressed in Pichia pastoris pre-incubated f... | 30212625 |
| Kallikrein-5 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris pre-incubated f... | 30212625 |
| Kallikrein-14 | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of KLK14 (unknown origin) expressed in Pichia pastoris pre-incubated ... | 30212625 |
| Trypsin | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of trypsin (unknown origin) pre-incubated for 30 mins before N-Boc-FS... | 30212625 |
| Kallikrein-7 | IC50 | = | 73000.0 | nM | 4.14 | Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris pre-incubated f... | 30212625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-6 | 12 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Unchecked | 5 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Trypsin | 2 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-4 | 2 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-5 | 2 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-7 | 2 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | CAL-27 | 2 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Detroit 562 | 2 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-8 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-13 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-14 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | No relevant target | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Prostate-specific antigen | 1 |
Data from ChEMBL 36 via Core Engine