Compound Detail
CHEMBL122000
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O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNC2=NCCCN2)cc1
Basic Information
| ChEMBL ID | CHEMBL122000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAHWDFRDQNVXQX-IBGZPJMESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
0.17
ALogP
8
HBA
5
HBD
158.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.15 | 9.09 | 0.7 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.7 | nM | 9.15 | Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor | 11020288 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.93 | nM | 9.03 | Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombi... | 11020288 |
| Homo sapiens | IC50 | = | 44.0 | nM | 7.36 | In vitro inhibition of the rate of ADP-stimulated human gel-filtered platelet ag... | 11020288 |
| Rattus norvegicus | IC50 | = | 46.0 | nM | 7.34 | In vivo inhibition of rat osteoclast-mediated bone resorption (BONE RES) | 11020288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020288 | 10.1021/jm000133v | Integrin alpha-V/beta-3 | 2 |
| 11020288 | 10.1021/jm000133v | Rattus norvegicus | 1 |
| 11020288 | 10.1021/jm000133v | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine