Compound Detail
CHEMBL123262
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O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
Basic Information
| ChEMBL ID | CHEMBL123262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGNHZMRKYBWPOO-QHCPKHFHSA-N |
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.39
ALogP
6
HBA
4
HBD
137.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.15 | 9.94 | 0.1 | 3 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.52 | 7.61 | 3.0 | 2 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | 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 | = | 0.07 | nM | 10.15 | Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 c... | 12477347 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.07 | nM | 10.15 | Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombi... | 11020288 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.3 | nM | 9.52 | Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor | 11020288 |
| Rattus norvegicus | IC50 | = | 3.0 | nM | 8.52 | In vivo inhibition of rat osteoclast-mediated bone resorption (BONE RES) | 11020288 |
| Rattus norvegicus | IC50 | = | 200.0 | nM | 6.7 | Inhibition of the increase of serum calcium levels in a dose-dependent fashion a... | 11020288 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay | 12477347 |
| Homo sapiens | IC50 | = | 260.0 | nM | 6.58 | 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 | Rattus norvegicus | 3 |
| 11020288 | 10.1021/jm000133v | Integrin alpha-V/beta-3 | 2 |
| 12477347 | 10.1021/jm0203130 | Integrin alpha-V/beta-3 | 1 |
| 12477347 | 10.1021/jm0203130 | Integrin alpha-IIb/beta-3 | 1 |
| 11020288 | 10.1021/jm000133v | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine