Compound Detail
CHEMBL4787559
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CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3c(-c4ccc(C(=O)O)cc4)cccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4787559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJLJEWROVSZOMN-GIBNYFNHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
733.8
MW (Da)
-0.46
ALogP
8
HBA
11
HBD
297.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 7.41 | 7.41 | 39.2 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.52 | nM | 9.28 | Binding affinity to human integrin alphaVbeta3 incubated for 1 hr by ELISA based... | 33356253 |
| Integrin alpha-5/beta-1 | IC50 | = | 22.0 | nM | 7.66 | Binding affinity to human integrin alpha5beta1 incubated for 1 hr by ELISA based... | 33356253 |
| Integrin alpha-V/beta-8 | IC50 | = | 39.2 | nM | 7.41 | Binding affinity to human integrin alphaVbeta8 incubated for 1 hr by ELISA based... | 33356253 |
| Integrin alpha-V/beta-6 | IC50 | = | 54.0 | nM | 7.27 | Binding affinity to human integrin alphaVbeta6 incubated for 1 hr by ELISA based... | 33356253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-3 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-5/beta-1 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Unchecked | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-6 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-8 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine