Compound Detail
CHEMBL180489
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL180489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQIDFFKYMURYAR-SFHVURJKSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
4.59
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.19 | 9.19 | 0.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 49.0 | % | Canis lupus familiaris |
| F | 49.0 | % | Canis lupus familiaris |
| T1/2 | 9.0 | hr | Canis lupus familiaris |
| T1/2 | 9.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.65 | nM | 9.19 | Inhibition of 2(S)-(4-125I-benzenesulphonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1... | 15745815 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.65 | nM | 9.19 | Inhibitory activity against alpha v beta-3 receptor using scintillation proximit... | 15369386 |
| Unchecked | IC50 | = | 39.0 | nM | 7.41 | In vitro inhibition of mouse osteoblast-like 1.8 cells transformation into osteo... | 15745815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369386 | 10.1021/jm049874c | ADMET | 4 |
| 15745815 | 10.1016/j.bmcl.2005.01.051 | ADMET | 3 |
| 15745815 | 10.1016/j.bmcl.2005.01.051 | Integrin alpha-V/beta-3 | 2 |
| 15745815 | 10.1016/j.bmcl.2005.01.051 | Unchecked | 1 |
| 15745815 | 10.1016/j.bmcl.2005.01.051 | Integrin alpha-IIb/beta-3 | 1 |
| 15745815 | 10.1016/j.bmcl.2005.01.051 | No relevant target | 1 |
| 15369386 | 10.1021/jm049874c | Integrin alpha-V/beta-3 | 1 |
| 15369386 | 10.1021/jm049874c | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine