Compound Detail
CHEMBL3815081
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Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3815081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNWKQGFTYAADHZ-AABVJFSESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
3.93
ALogP
9
HBA
3
HBD
144.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 162.0 | nM | 6.79 | Antiproliferative activity against mouse BA/F3 cells expressing TPR-Met after 72... | 27068889 |
| HUVEC | IC50 | = | 168.0 | nM | 6.78 | Antiproliferative activity against recombinant human VEGF-stimulated HUVEC after... | 27068889 |
| Hepatocyte growth factor receptor | IC50 | = | 230.0 | nM | 6.64 | Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as su... | 27068889 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as s... | 27068889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27068889 | 10.1016/j.bmc.2016.03.061 | NON-PROTEIN TARGET | 1 |
| 27068889 | 10.1016/j.bmc.2016.03.061 | No relevant target | 1 |
| 27068889 | 10.1016/j.bmc.2016.03.061 | HUVEC | 1 |
| 27068889 | 10.1016/j.bmc.2016.03.061 | Hepatocyte growth factor receptor | 1 |
| 27068889 | 10.1016/j.bmc.2016.03.061 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine