Compound Detail
CHEMBL4592659
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CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL4592659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQKBOUPIOWUMTE-NRFANRHFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.4
MW (Da)
3.49
ALogP
7
HBA
2
HBD
113.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-7 CHEMBL2095184 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| Integrin alpha-4/beta-1 CHEMBL1907599 | EC50 | 8.27 | 8.27 | 5.4 | 1 |
| Mus musculus CHEMBL375 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-7 | EC50 | = | 1.4 | nM | 8.85 | Antagonist activity at integrin alpha4beta7 expressed in human RPMI8866 cells as... | 31266686 |
| Integrin alpha-4/beta-1 | EC50 | = | 5.4 | nM | 8.27 | Antagonist activity at integrin alpha4beta1 expressed in human Jurkat cells asse... | 31266686 |
| Mus musculus | EC50 | = | 180.0 | nM | 6.75 | Immunosuppressive activity in BALB/c mouse assessed as inhibition of leukocyte h... | 31266686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31266686 | 10.1016/j.bmcl.2019.06.042 | Integrin alpha-4/beta-7 | 1 |
| 31266686 | 10.1016/j.bmcl.2019.06.042 | Integrin alpha-4/beta-1 | 1 |
| 31266686 | 10.1016/j.bmcl.2019.06.042 | Mus musculus | 1 |
| 31266686 | 10.1016/j.bmcl.2019.06.042 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine