Compound Detail
CHEMBL91485
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Basic Information
| ChEMBL ID | CHEMBL91485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRSJLVGDSNWQBI-SFHVURJKSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
474.3
MW (Da)
5.10
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.89 | 8.55 | 0.1 | 2 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.375 | 18.0 | 2 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 6.38 | 6.38 | 414.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.13 | nM | 9.89 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
| Integrin alpha-4/beta-7 | IC50 | = | 0.75 | nM | 9.12 | Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-886... | 11591507 |
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant VACM1 binding to VAL4 expressed in U937 cells by... | 17035017 |
| Integrin alpha-4/beta-1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60... | 15582442 |
| Unchecked | IC50 | = | 99.0 | nM | 7.0 | Inhibition of T cell activation assessed as CD3-VACM interaction | 17035017 |
| Integrin alpha-V/beta-1 | IC50 | = | 414.0 | nM | 6.38 | Inhibition of VCAM binding to integrin alpha4beta1 by human whole blood assay | 17035017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 4 |
| 17035017 | 10.1016/j.bmcl.2006.09.069 | Unchecked | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 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 |
| 15582442 | 10.1016/j.bmcl.2004.09.089 | Integrin alpha-4/beta-1 | 1 |
| 15582442 | 10.1016/j.bmcl.2004.09.089 | No relevant target | 1 |
| 17035017 | 10.1016/j.bmcl.2006.09.069 | Integrin alpha-V/beta-1 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine