Compound Detail
CHEMBL411091
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Basic Information
| ChEMBL ID | CHEMBL411091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSHDSOBXUGVZEM-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
6.76
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
EC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 9.3 | 9.3 | 0.5 | 2 |
| HUVEC CHEMBL613979 | IC50 | 8.7 | 7.48 | 2.0 | 2 |
| MC3T3-E1 CHEMBL4296463 | EC50 | 7.52 | 7.29 | 30.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of KDR by HTRF assay | 18324761 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.5012 | nM | 9.3 | Inhibition of human VEGFR2 after 60 mins | 19081278 |
| HUVEC | IC50 | = | 2.0 | nM | 8.7 | Inhibition of VEGF-induced proliferation of HUVEC cells | 18324761 |
| MC3T3-E1 | EC50 | = | 30.0 | nM | 7.52 | Induction of osteogenesis in mouse MC3T3-E1 cells assessed as osteocalcin secret... | 19179072 |
| MC3T3-E1 | EC50 | = | 50.0 | nM | 7.3 | Induction of osteogenesis in mouse MC3T3-E1 cells assessed as calcium level at 2... | 19179072 |
| MC3T3-E1 | EC50 | = | 90.0 | nM | 7.05 | Induction of osteogenesis in mouse MC3T3-E1 cells assessed as alkaline phosphata... | 19179072 |
| HUVEC | IC50 | = | 548.0 | nM | 6.26 | Inhibition of bFGF-induced proliferation of HUVEC cells | 18324761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19179072 | 10.1016/j.bmcl.2009.01.025 | MC3T3-E1 | 4 |
| 18311900 | 10.1021/jm701129j | No relevant target | 3 |
| 18324761 | 10.1021/jm701097z | HUVEC | 2 |
| 19179072 | 10.1016/j.bmcl.2009.01.025 | ADMET | 2 |
| 18324761 | 10.1021/jm701097z | Vascular endothelial growth factor receptor 2 | 1 |
| 19081278 | 10.1016/j.jmgm.2008.10.006 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine