Compound Detail
CHEMBL506449
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C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL506449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJRKSLWLFLTFCK-CUNXSJBXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
674.4
MW (Da)
5.30
ALogP
6
HBA
3
HBD
145.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4 CHEMBL278 | IC50 | 9.96 | 8.635 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4 | IC50 | = | 0.11 | nM | 9.96 | Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)... | 19441819 |
| Integrin alpha-4 | IC50 | = | 49.0 | nM | 7.31 | Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)... | 19441819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19441819 | 10.1021/jm900257b | Integrin alpha-4 | 2 |
Data from ChEMBL 36 via Core Engine