Compound Detail
CHEMBL4871046
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COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3ccc(C#N)cc3)C2=O)CC(=O)N4)c1F
Basic Information
| ChEMBL ID | CHEMBL4871046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEALNXGKDNCEDZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
4.02
ALogP
6
HBA
1
HBD
107.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| NCI-H1581 CHEMBL1075516 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 9.2 | nM | 8.04 | Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat... | 34269576 |
| Unchecked | IC50 | = | 13.0 | nM | 7.89 | Antiproliferative activity against human B49 assessed as inhibition of cell prol... | 34269576 |
| NCI-H1581 | IC50 | = | 45.0 | nM | 7.35 | Antiproliferative activity against human NCI-H1581 cells assessed as inhibition ... | 34269576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Fibroblast growth factor receptor 1 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | NCI-H1581 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Unchecked | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine