Compound Detail
CHEMBL4456620
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)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](Cc1ccccc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4456620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WICLAAAUGCVLKH-UUWLLAPKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1633.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-5 CHEMBL4447 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Kallikrein-14 CHEMBL2641 | Ki | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-5 | Ki | = | 3.7 | nM | 8.43 | Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X... | 30888159 |
| Kallikrein-14 | Ki | = | 79.0 | nM | 7.1 | Inhibition of recombinant human KLK14 expressed in Spodoptera frugiperda Sf9 cel... | 30888159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Unchecked | 3 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Kallikrein-7 | 2 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Suppressor of tumorigenicity 14 protein | 2 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Kallikrein-5 | 1 |
| 30888159 | 10.1021/acs.jmedchem.9b00211 | Kallikrein-14 | 1 |
Data from ChEMBL 36 via Core Engine