Compound Detail
CHEMBL4100031
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Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc(O)c3)cc12
Basic Information
| ChEMBL ID | CHEMBL4100031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQMJXZUWJZKZJJ-SANMLTNESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
5.45
ALogP
5
HBA
4
HBD
94.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 7.67 | 7.555 | 21.4 | 2 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.18 | 7.18 | 66.5 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 6.36 | 6.36 | 433.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 | IC50 | = | 21.4 | nM | 7.67 | Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate afte... | 28714692 |
| Fibroblast growth factor receptor 2 | IC50 | = | 36.2 | nM | 7.44 | Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell prolifer... | 28714692 |
| Fibroblast growth factor receptor 1 | IC50 | = | 66.5 | nM | 7.18 | Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate afte... | 28714692 |
| Fibroblast growth factor receptor 3 | IC50 | = | 433.8 | nM | 6.36 | Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate afte... | 28714692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28714692 | 10.1021/acs.jmedchem.7b00076 | Fibroblast growth factor receptor 2 | 2 |
| 28714692 | 10.1021/acs.jmedchem.7b00076 | Fibroblast growth factor receptor 1 | 1 |
| 28714692 | 10.1021/acs.jmedchem.7b00076 | Fibroblast growth factor receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine