Compound Detail
CHEMBL4105407
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CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)ccc(OC)c5F)ccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4105407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWLKTTFAHIPECV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.91
ALogP
5
HBA
2
HBD
73.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 7.6 | 7.6 | 25.3 | 1 |
| SNU-16 CHEMBL613529 | IC50 | 7.11 | 7.11 | 77.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as subs... | 28687204 |
| KG-1 | IC50 | = | 25.3 | nM | 7.6 | Antiproliferative activity against human KG1 cells after 72 hrs by CCK-8 assay | 28687204 |
| SNU-16 | IC50 | = | 77.4 | nM | 7.11 | Antiproliferative activity against human SNU16 cells after 72 hrs by CCK-8 assay | 28687204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28687204 | 10.1016/j.bmcl.2017.06.068 | Fibroblast growth factor receptor 1 | 1 |
| 28687204 | 10.1016/j.bmcl.2017.06.068 | Fibroblast growth factor receptor 2 | 1 |
| 28687204 | 10.1016/j.bmcl.2017.06.068 | KG-1 | 1 |
| 28687204 | 10.1016/j.bmcl.2017.06.068 | SNU-16 | 1 |
Data from ChEMBL 36 via Core Engine