Compound Detail
CHEMBL454993
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NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4o3)cc2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL454993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCHWAIVFBMDFOL-OXIOLLRCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
794.9
MW (Da)
4.04
ALogP
10
HBA
7
HBD
247.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biot... | 19072684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19072684 | 10.1021/jm800313f | Integrin alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine