Compound Detail
CHEMBL332914
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Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL332914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCUDSCWWOMSIFO-FQEVSTJZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
594.4
MW (Da)
2.22
ALogP
6
HBA
4
HBD
151.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.1
Kd 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | Kd | 10.22 | 10.22 | 0.1 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.1 | 10.0667 | 0.1 | 3 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | Kd | = | 0.06 | nM | 10.22 | Dissociation constant of radiolabeled compound binding to alpha-v-beta-3 | 11020288 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.08 | nM | 10.1 | Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 c... | 12477347 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.08 | nM | 10.1 | Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombi... | 11020288 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.1 | nM | 10.0 | Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor | 11020288 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay | 12477347 |
| Homo sapiens | IC50 | = | 1600.0 | nM | 5.8 | In vitro inhibition of the rate of ADP-stimulated human gel-filtered platelet ag... | 11020288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020288 | 10.1021/jm000133v | Integrin alpha-V/beta-3 | 3 |
| 12477347 | 10.1021/jm0203130 | Integrin alpha-V/beta-3 | 1 |
| 12477347 | 10.1021/jm0203130 | Integrin alpha-IIb/beta-3 | 1 |
| 11020288 | 10.1021/jm000133v | Rattus norvegicus | 1 |
| 11020288 | 10.1021/jm000133v | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine