Compound Detail
CHEMBL86992
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 | CHEMBL86992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSSPHFGIOASRDE-HNNXBMFYSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
3.28
ALogP
5
HBA
2
HBD
91.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.82
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.82 | 9.3867 | 0.1 | 3 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 72.0 | % | Rattus norvegicus |
| T1/2 | 0.8833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.15 | nM | 9.82 | Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 c... | 12477347 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.15 | nM | 9.82 | Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3) | 14640540 |
| Integrin alpha-V/beta-3 | Ki | = | 1.2 | nM | 8.92 | Binding affinity for Vitronectin receptor (alpha V beta 3) | 10633035 |
| Integrin alpha-V/beta-3 | IC50 | = | 3.0 | nM | 8.52 | HEK cell adhesion mediated by alpha v beta 3 integrin | 10633035 |
| Integrin alpha-IIb/beta-3 | Ki | = | 3800.0 | nM | 5.42 | Binding affinity for alpha IIb beta-3 integrin | 10633035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10633035 | 10.1021/jm990446u | Integrin alpha-V/beta-3 | 2 |
| 10633035 | 10.1021/jm990446u | Rattus norvegicus | 2 |
| 10633035 | 10.1021/jm990446u | Integrin alpha-IIb/beta-3 | 1 |
| 10633035 | 10.1021/jm990446u | ADMET | 1 |
| 12477347 | 10.1021/jm0203130 | Integrin alpha-V/beta-3 | 1 |
| 12477347 | 10.1021/jm0203130 | Integrin alpha-IIb/beta-3 | 1 |
| 14640540 | 10.1021/jm030146j | Integrin alpha-IIb/beta-3 | 1 |
| 14640540 | 10.1021/jm030146j | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine