Compound Detail
CHEMBL294708
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C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)ccnc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL294708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFMLIJVXQARVAA-IDISGSTGSA-N |
1
Targets
3
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
674.4
MW (Da)
5.30
ALogP
6
HBA
3
HBD
145.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 32.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.5 | mL.min-1.kg-1 | Cercopithecidae |
| F | 1.6 | % | Rattus norvegicus |
| F | 0.4 | % | Canis lupus familiaris |
| F | 4.0 | % | Macaca mulatta |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 0.73 | hr | Canis lupus familiaris |
| T1/2 | 2.3 | hr | Cercopithecidae |
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 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+ | 12749892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749892 | 10.1016/s0960-894x(03)00308-1 | Integrin alpha-4/beta-1 | 4 |
| 12749892 | 10.1016/s0960-894x(03)00308-1 | Rattus norvegicus | 4 |
| 12749892 | 10.1016/s0960-894x(03)00308-1 | Canis familiaris | 4 |
| 12749892 | 10.1016/s0960-894x(03)00308-1 | ADMET | 4 |
Data from ChEMBL 36 via Core Engine