Compound Detail
CHEMBL5203652
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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)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL5203652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYWPIBWNEIANCT-BZHUYTBPSA-N |
5
Targets
5
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
3080.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Kd 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-5 CHEMBL4447 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Kallikrein 1-related peptidase b5 CHEMBL5169118 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Kallikrein-7 CHEMBL4295910 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Albumin CHEMBL3253 | Kd | 6.92 | 6.92 | 119.0 | 1 |
| Albumin CHEMBL1075271 | Kd | 5.16 | 5.16 | 7000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 90.0 | hr | Homo sapiens |
| T1/2 | 5.1 | hr | Mus musculus |
| T1/2 | 5.8 | hr | Mus musculus |
| T1/2 | 4.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-5 | Ki | = | 1.2 | nM | 8.92 | Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 resid... | 35653695 |
| Kallikrein 1-related peptidase b5 | Ki | = | 1.4 | nM | 8.85 | Inhibition of mouse KLK5 assessed as inhibition constant using Boc-VPR-AMC as fl... | 35653695 |
| Kallikrein-7 | Ki | = | 4.1 | nM | 8.39 | Inhibition of mouse KLK7 assessed as inhibition constant | 35653695 |
| Albumin | Kd | = | 119.0 | nM | 6.92 | Binding affinity to human serum albumin by fluorescence polarization assay | 35653695 |
| Albumin | Kd | = | 7000.0 | nM | 5.16 | Binding affinity to mouse serum albumin by fluorescence polarization assay | 35653695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35653695 | 10.1021/acs.jmedchem.2c00306 | ADMET | 15 |
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Albumin | 2 |
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Kallikrein-5 | 1 |
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Kallikrein 1-related peptidase b5 | 1 |
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Kallikrein-7 | 1 |
Data from ChEMBL 36 via Core Engine