Compound Detail
CHEMBL5172861
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CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)N[C@H]1CSCC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5172861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXLQPJAGXHHDMC-VMQDGMSWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2781.1
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.93
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-5 CHEMBL4447 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Albumin CHEMBL3253 | Kd | 6.93 | 6.93 | 118.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-5 | Ki | = | 23.0 | nM | 7.64 | Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 resid... | 35653695 |
| Albumin | Kd | = | 118.0 | nM | 6.93 | Binding affinity to human serum albumin by fluorescence polarization assay | 35653695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Kallikrein-5 | 1 |
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine