Compound Detail
CHEMBL420936
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COc1cccc(OC)c1-c1ccc(C[C@H](/N=C(\N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL420936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IILNCTZMDUGCHL-VXKWHMMOSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
3.19
ALogP
6
HBA
2
HBD
131.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 61.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 0.2 | % | Rattus norvegicus |
| F | 0.2 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.1 | nM | 10.0 | Inhibitory activity of compound against very late antigen 4 using VCAM-Ig ligand | 15081033 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.1 | nM | 10.0 | Displacement of 125I-VCAM-Ig from VLA4 in human Jurkat cells incubated for 30 mi... | 32686940 |
| Integrin alpha-4/beta-7 | IC50 | = | 19.0 | nM | 7.72 | Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig li... | 15081033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Rattus norvegicus | 2 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | ADMET | 2 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Unchecked | 1 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Integrin alpha-4/beta-7 | 1 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | No relevant target | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Integrin alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine