Compound Detail
CHEMBL4467779
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CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL4467779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNLMPFZFVJVVBA-MVSGICTGSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
1479.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.9
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| 3T3-L1 CHEMBL614510 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | Ki | = | 1000.0 | nM | 6.0 | Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method | 32030976 |
| 3T3-L1 | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity in mouse 3T3L1 cells assessed as reduction in cell viability incuba... | 31411881 |
| PC-3 | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity in human PC3 cells assessed as reduction in cell viability incubate... | 31411881 |
| MCF7 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat... | 31411881 |
| HT-29 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity in human HT-29 cells assessed as reduction in cell viability incuba... | 31411881 |
| HUVEC | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity in HUVEC assessed as reduction in cell viability incubated for 2 hr... | 31411881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411881 | 10.1021/acs.jmedchem.9b00915 | Pseudomonas aeruginosa | 7 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | Escherichia coli | 3 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | Staphylococcus aureus | 3 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | Klebsiella pneumoniae | 2 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | Acinetobacter baumannii | 1 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | Enterobacter cloacae | 1 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | 3T3-L1 | 1 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | HUVEC | 1 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | PC-3 | 1 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | MCF7 | 1 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | HT-29 | 1 |
| 31411881 | 10.1021/acs.jmedchem.9b00915 | Unchecked | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
Data from ChEMBL 36 via Core Engine