Compound Detail
CHEMBL4104460
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COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)=O)CC5)cc4)n[nH]c3c2)c1F
Basic Information
| ChEMBL ID | CHEMBL4104460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URZRQIDVBBEEHP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
4.44
ALogP
5
HBA
2
HBD
90.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| SNU-16 CHEMBL613529 | IC50 | 6.49 | 6.49 | 322.2 | 1 |
| KG-1 CHEMBL612264 | IC50 | 6.22 | 6.22 | 595.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as subs... | 28687204 |
| Fibroblast growth factor receptor 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as subs... | 28687204 |
| SNU-16 | IC50 | = | 322.2 | nM | 6.49 | Antiproliferative activity against human SNU16 cells after 72 hrs by CCK-8 assay | 28687204 |
| KG-1 | IC50 | = | 595.4 | nM | 6.22 | Antiproliferative activity against human KG1 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