Compound Detail
CHEMBL83649
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Basic Information
| ChEMBL ID | CHEMBL83649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTVBJLAHDXBYNO-IBGZPJMESA-N |
1
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.62
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.64 | 7.64 | 22.7 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 81.0 | % | Canis lupus familiaris |
| T1/2 | 5.5 | 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 | = | 22.8 | nM | 7.64 | Inhibition of binding to human integrin receptor alpha V beta3 | 12419389 |
| Integrin alpha-V/beta-3 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of binding to human alpha V beta3 | 12161158 |
| Integrin alpha-V/beta-3 | IC50 | = | 22.7 | nM | 7.64 | Inhibitory activity against alpha v beta-3 receptor using scintillation proximit... | 15369386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161158 | 10.1016/s0960-894x(02)00396-7 | Canis familiaris | 3 |
| 12419389 | 10.1016/s0960-894x(02)00743-6 | Integrin alpha-V/beta-3 | 1 |
| 12161158 | 10.1016/s0960-894x(02)00396-7 | Integrin alpha-V/beta-3 | 1 |
| 12161158 | 10.1016/s0960-894x(02)00396-7 | Homo sapiens | 1 |
| 12161158 | 10.1016/s0960-894x(02)00396-7 | No relevant target | 1 |
| 15369386 | 10.1021/jm049874c | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine