Compound Detail
CHEMBL368564
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CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL368564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWRWWUORCHCYDP-ZWOKBUDYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
0.65
ALogP
6
HBA
6
HBD
182.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 6.37 | 5.835 | 430.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of integrin alpha4-beta1 binding to VCAM-Ig | 10072689 |
| Integrin alpha-4/beta-1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells | 10072689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10072689 | 10.1021/jm980673g | Integrin alpha-4/beta-1 | 2 |
Data from ChEMBL 36 via Core Engine