Compound Detail
CHEMBL238484
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CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL238484 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MBZXDXZGPJKBRJ-WOYTXXSLSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
646.7
MW (Da)
-4.23
ALogP
10
HBA
12
HBD
339.5
PSA (Ų)
0.03
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.6 | 7.6 | 25.0 | 3 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 5.64 | 5.64 | 2278.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibron... | 17869121 |
| Integrin alpha-V/beta-3 | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at alphavbeta3 integrin in human SK-MEL-24 cells assessed as... | 24973662 |
| Integrin alpha-V/beta-3 | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reductio... | 27726366 |
| Integrin alpha-V/beta-5 | IC50 | = | 2278.0 | nM | 5.64 | Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in ... | 27726366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-6 | 2 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-5/beta-1 | 2 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-4/beta-1 | 2 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-IIb/beta-3 | 2 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-L/beta-2 (LFA-1) | 2 |
| 17869121 | 10.1016/j.bmc.2007.07.049 | Integrin alpha-V/beta-3 | 1 |
| 17869121 | 10.1016/j.bmc.2007.07.049 | Integrin alpha-5/beta-1 | 1 |
| 24973662 | 10.1016/j.ejmech.2014.06.041 | Integrin alpha-V/beta-3 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | SK-MEL-24 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | MCF7 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | HT-29 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | K562 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | HEL | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-3 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine