Compound Detail
CHEMBL4456106
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4456106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXIFJSHGLQMOET-GECFALDLSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1512.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-14 CHEMBL2641 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Kallikrein-5 CHEMBL4447 | Ki | 6.84 | 6.84 | 143.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
| T1/2 | 16.3 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-14 | Ki | = | 25.0 | nM | 7.6 | Inhibition of recombinant KLK14 (unknown origin) expressed in Spodoptera frugipe... | 30888159 |
| Kallikrein-5 | Ki | = | 143.0 | nM | 6.84 | Inhibition of recombinant KLK5 (unknown origin) expressed in Pichia pastoris X-3... | 30888159 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 200.0 | nM | 6.7 | Inhibition of recombinant human matriptase catalytic domain using Boc-QARAMC as ... | 30888159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35420805 | 10.1021/acs.jmedchem.2c00094 | ADMET | 2 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Kallikrein-5 | 1 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Kallikrein-14 | 1 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Kallikrein-7 | 1 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Suppressor of tumorigenicity 14 protein | 1 |
Data from ChEMBL 36 via Core Engine