Compound Detail
CHEMBL447509
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Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL447509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOYFOUHICCOHRQ-CVLSMVSNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
811.0
MW (Da)
4.11
ALogP
8
HBA
8
HBD
250.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 10.43 | 10.43 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.037 | nM | 10.43 | Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biot... | 19072684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16767086 | 10.1038/nchembio798 | Unchecked | 17 |
| 16767086 | 10.1038/nchembio798 | Integrin alpha-4/beta-1 | 9 |
| 19072684 | 10.1021/jm800313f | Integrin alpha-4/beta-1 | 1 |
| 16767086 | 10.1038/nchembio798 | Integrin alpha2/beta1 | 1 |
| 16767086 | 10.1038/nchembio798 | ITGA6-ITGB1 complex | 1 |
| 16767086 | 10.1038/nchembio798 | ITGB1-ITGA9 complex | 1 |
| 16767086 | 10.1038/nchembio798 | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 1 |
| 16767086 | 10.1038/nchembio798 | Integrin alpha-M/beta-2 | 1 |
| 16767086 | 10.1038/nchembio798 | Plasma | 1 |
| 16767086 | 10.1038/nchembio798 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine