Compound Detail
CHEMBL1791268
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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)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL1791268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZZGWIOPCRAELG-ZSLSYWIWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
897.0
MW (Da)
0.23
ALogP
11
HBA
11
HBD
322.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.0 | 8.65 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of integrin alpha4-beta1 binding to VCAM-Ig | 10072689 |
| Integrin alpha-4/beta-1 | IC50 | = | 5.0 | nM | 8.3 | 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