Compound Detail
CHEMBL369981
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Basic Information
| ChEMBL ID | CHEMBL369981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRTDUHZCDXSBIZ-KRWDZBQOSA-N |
5
Targets
7
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
3.53
ALogP
8
HBA
2
HBD
119.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.4 | 9.33 | 0.4 | 3 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.4 | 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 | = | 0.4 | nM | 9.4 | Inhibition of Integrin alphav-beta3 receptor by SPRA assay | 16298127 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of integrin alphaVbeta3 | 20218623 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.65 | nM | 9.19 | Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells | 16298127 |
| Integrin alpha-V/beta-5 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line | 16298127 |
| Integrin alpha-V/beta-1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of Integrin alphav-beta1 receptor expressed in HEK293 cell line | 16298127 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay | 16298127 |
| Integrin alpha-V/beta-6 | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line | 16298127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Rattus norvegicus | 5 |
| 20218623 | 10.1021/jm9018756 | Rattus norvegicus | 3 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-3 | 2 |
| 20218623 | 10.1021/jm9018756 | Integrin alpha-V/beta-3 | 2 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-IIb/beta-3 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-1 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-5 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-6 | 1 |
| 20218623 | 10.1021/jm9018756 | Integrin alpha-V/beta-6 | 1 |
| 20218623 | 10.1021/jm9018756 | Integrin alpha-V/beta-5 | 1 |
| 20218623 | 10.1021/jm9018756 | Integrin alpha-V/beta-1 | 1 |
| 20218623 | 10.1021/jm9018756 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine