Compound Detail
CHEMBL1083695
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COc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)ccc1N1CCC(NC2=NCCCN2)CC1
Basic Information
| ChEMBL ID | CHEMBL1083695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYKYFRLZWKUEIZ-NRFANRHFSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
0.76
ALogP
9
HBA
5
HBD
161.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.72 | 8.8 | 0.2 | 3 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 47.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.7667 | 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 | = | 0.19 | nM | 9.72 | Inhibition of integrin alphaVbeta3 | 20218623 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.19 | nM | 9.72 | Antagonist activity at alphavbeta3 integrin receptor | 21344906 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 0.44 | nM | 9.36 | Antagonist activity at alpha2bbeta3 integrin receptor | 21344906 |
| Integrin alpha-V/beta-3 | IC50 | = | 110.0 | nM | 6.96 | Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhi... | 21344906 |
| NON-PROTEIN TARGET | IC50 | = | 130.0 | nM | 6.89 | Antiplatelet activity in human platelet rich plasma assessed as inhibition of pl... | 21344906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20218623 | 10.1021/jm9018756 | Rattus norvegicus | 2 |
| 21344906 | 10.1021/jm101356p | Integrin alpha-V/beta-3 | 2 |
| 20218623 | 10.1021/jm9018756 | Integrin alpha-V/beta-3 | 1 |
| 20218623 | 10.1021/jm9018756 | Vitronectin | 1 |
| 20218623 | 10.1021/jm9018756 | No relevant target | 1 |
| 20218623 | 10.1021/jm9018756 | Integrin alpha-IIb/beta-3 | 1 |
| 21344906 | 10.1021/jm101356p | NON-PROTEIN TARGET | 1 |
| 21344906 | 10.1021/jm101356p | Integrin alpha-IIb/beta-3 | 1 |
| 21344906 | 10.1021/jm101356p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine