Compound Detail
CHEMBL4581642
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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4581642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTVSQSKKMPWBFM-XVVQGEHBSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
2462.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.07 | 5.07 | 8610.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.02 | 5.02 | 9490.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.87 | 4.87 | 13580.0 | 1 |
| MCF7/PTX CHEMBL4483255 | IC50 | 4.77 | 4.77 | 17080.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.35 | 4.35 | 44530.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 8610.0 | nM | 5.07 | Cytotoxicity against human MCF7 cells incubated for 48 hrs by MTT assay | 30913525 |
| K562 | IC50 | = | 9490.0 | nM | 5.02 | Cytotoxicity against human K562 cells incubated for 48 hrs by MTT assay | 30913525 |
| A2780 | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human A2780 cells incubated for 48 hrs by MTT assay | 30913525 |
| SK-OV-3 | IC50 | = | 13580.0 | nM | 4.87 | Cytotoxicity against human SKOV3 cells incubated for 48 hrs by MTT assay | 30913525 |
| MCF7/PTX | IC50 | = | 17080.0 | nM | 4.77 | Cytotoxicity against human MCF7/PTX cells incubated for 48 hrs by MTT assay | 30913525 |
| HUVEC | IC50 | = | 44530.0 | nM | 4.35 | Cytotoxicity against HUVEC incubated for 48 hrs by MTT assay | 30913525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30913525 | 10.1016/j.ejmech.2019.03.031 | MCF7/PTX | 9 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | MCF7 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | K562 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | A2780 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | SK-OV-3 | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | HUVEC | 1 |
| 30913525 | 10.1016/j.ejmech.2019.03.031 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine