Compound Detail
CHEMBL3623790
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3623790 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VRMZLUPLYRHORK-GIBJNIQWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1549.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-14 CHEMBL2641 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Kallikrein-4 CHEMBL4446 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Kallikrein-5 CHEMBL4447 | Ki | 6.44 | 6.44 | 362.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.42 | 6.42 | 379.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-14 | Ki | = | 2.0 | nM | 8.7 | Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA su... | 26393374 |
| Kallikrein-4 | Ki | = | 9.0 | nM | 8.05 | Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substra... | 26393374 |
| Kallikrein-5 | Ki | = | 362.0 | nM | 6.44 | Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YR... | 26393374 |
| Trypsin | Ki | = | 379.0 | nM | 6.42 | Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectro... | 26393374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Kallikrein-4 | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Kallikrein-5 | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Kallikrein-14 | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine