Compound Detail
CHEMBL111401
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Basic Information
| ChEMBL ID | CHEMBL111401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXARURWAKJJNNF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.91
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 0.9 | nM | 9.05 | Displacement of vitronectin from human integrin alphaV-beta5 | 12392735 |
| Integrin alpha-V/beta-3 | IC50 | = | 2.7 | nM | 8.57 | Displacement of vitronectin from Human integrin alphaV-beta3 | 12392735 |
| IGROV-1 | IC50 | = | 12.0 | nM | 7.92 | Cellular adhesion inhibitory concentration with IGROV-1 cell line. | 12392735 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 1200.0 | nM | 5.92 | Displacement of fibrinogen from Human integrin alphaIIb-beta3 | 12392735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12392735 | 10.1016/s0960-894x(02)00696-0 | Integrin alpha-V/beta-3 | 1 |
| 12392735 | 10.1016/s0960-894x(02)00696-0 | Integrin alpha-V/beta-5 | 1 |
| 12392735 | 10.1016/s0960-894x(02)00696-0 | Integrin alpha-IIb/beta-3 | 1 |
| 12392735 | 10.1016/s0960-894x(02)00696-0 | IGROV-1 | 1 |
| 12392735 | 10.1016/s0960-894x(02)00696-0 | Rattus norvegicus | 1 |
| 12392735 | 10.1016/s0960-894x(02)00696-0 | ADMET | 1 |
| 12392735 | 10.1016/s0960-894x(02)00696-0 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine