Compound Detail
CHEMBL91877
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COc1cccnc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL91877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFNKHVGWGQDFPY-CUNXSJBXSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
4.42
ALogP
6
HBA
2
HBD
125.9
PSA (Ų)
0.38
QED
1
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/beta-1 CHEMBL1907599 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 7.28 | 7.28 | 52.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 71.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.11 | nM | 9.96 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
| Integrin alpha-4/beta-7 | IC50 | = | 52.5 | nM | 7.28 | Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-886... | 11591507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Rattus norvegicus | 4 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-1 | 1 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-7 | 1 |
Data from ChEMBL 36 via Core Engine