Compound Detail
CHEMBL29359
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COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL29359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SITGJFUZUFHSHU-ZEQRLZLVSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
577.5
MW (Da)
4.63
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.3 | 9.245 | 0.5 | 2 |
| Integrin alpha-4 CHEMBL278 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
| T1/2 | - | 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 | = | 0.5 | nM | 9.3 | Inhibition of integrin alpha4-beta1 of human Jurkat cells | 11755338 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.64 | nM | 9.19 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
| Integrin alpha-4 | IC50 | = | 0.64 | nM | 9.19 | Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells | 18242984 |
| Integrin alpha-4/beta-7 | IC50 | = | 102.0 | nM | 6.99 | Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells | 11755338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Rattus norvegicus | 4 |
| 11755338 | 10.1016/s0960-894x(01)00705-3 | Integrin alpha-4/beta-1 | 1 |
| 11755338 | 10.1016/s0960-894x(01)00705-3 | Integrin alpha-4/beta-7 | 1 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-1 | 1 |
| 18242984 | 10.1016/j.bmcl.2008.01.045 | Integrin alpha-4 | 1 |
Data from ChEMBL 36 via Core Engine