Compound Detail
CHEMBL5437666
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Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5437666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIUVOSJLYMTVAE-PFEAFMADSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
693.8
MW (Da)
1.82
ALogP
7
HBA
8
HBD
223.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.76
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 5.8 | 5.8 | 1567.0 | 1 |
| Integrin alpha-4/beta-1 CHEMBL1907599 | EC50 | 5.76 | 5.76 | 1720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 1567.0 | nM | 5.8 | Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... | 36976921 |
| Integrin alpha-4/beta-1 | EC50 | = | 1720.0 | nM | 5.76 | Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... | 36976921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36976921 | 10.1021/acs.jmedchem.2c02098 | Integrin alpha-4/beta-1 | 3 |
| 36976921 | 10.1021/acs.jmedchem.2c02098 | Integrin alpha4/beta7 complex | 1 |
| 36976921 | 10.1021/acs.jmedchem.2c02098 | Integrin alpha-M/beta-2 | 1 |
| 36976921 | 10.1021/acs.jmedchem.2c02098 | Integrin alpha1/beta2 complex | 1 |
| 36976921 | 10.1021/acs.jmedchem.2c02098 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine