Compound Detail
CHEMBL505992
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O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](N3CCCC3)CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
Basic Information
| ChEMBL ID | CHEMBL505992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZGCHFAIPPDHJS-NYMACZPPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
729.5
MW (Da)
4.99
ALogP
7
HBA
3
HBD
149.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4 CHEMBL278 | IC50 | 10.0 | 9.85 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4 | IC50 | = | 0.1 | nM | 10.0 | Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)... | 19441819 |
| Integrin alpha-4 | IC50 | = | 0.2 | nM | 9.7 | 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 | 3 |
Data from ChEMBL 36 via Core Engine