Compound Detail
CHEMBL173552
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Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL173552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHVHGLNOYNZJBQ-SFTDATJTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.76
ALogP
5
HBA
6
HBD
173.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 7.75 | 7.46 | 18.0 | 2 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of integrin alpha4-beta1 binding to VCAM-Ig | 10072689 |
| Integrin alpha-4/beta-1 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells | 10072689 |
| Integrin alpha-4/beta-7 | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of integrin alpha4-beta7 adhesion to JY cells | 10072689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10072689 | 10.1021/jm980673g | Integrin alpha-4/beta-1 | 2 |
| 10072689 | 10.1021/jm980673g | Unchecked | 2 |
| 10072689 | 10.1021/jm980673g | Integrin alpha-4/beta-7 | 1 |
| 10072689 | 10.1021/jm980673g | Integrin alpha-5/beta-1 | 1 |
| 10072689 | 10.1021/jm980673g | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 1 |
| 10072689 | 10.1021/jm980673g | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine