Compound Detail
CHEMBL1782663
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O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL1782663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHUNTZLKFUBXAE-HKUYNNGSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
0.82
ALogP
9
HBA
5
HBD
152.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.6 | 8.44 | 0.2 | 2 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.25 | nM | 9.6 | Antagonist activity at alphavbeta3 integrin receptor | 21344906 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 0.4 | nM | 9.4 | Antagonist activity at alpha2bbeta3 integrin receptor | 21344906 |
| Integrin alpha-V/beta-3 | IC50 | = | 52.0 | nM | 7.28 | Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhi... | 21344906 |
| NON-PROTEIN TARGET | IC50 | = | 99.0 | nM | 7.0 | Antiplatelet activity in human platelet rich plasma assessed as inhibition of pl... | 21344906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21344906 | 10.1021/jm101356p | Integrin alpha-V/beta-3 | 2 |
| 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