Compound Detail
CHEMBL5203027
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CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
Basic Information
| ChEMBL ID | CHEMBL5203027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKKGIGFZDVPVNO-SFHVURJKSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.76
ALogP
9
HBA
1
HBD
108.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 9.4 | 8.84 | 0.4 | 2 |
| Fibroblast growth factor receptor 3 CHEMBL4066 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.67 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 3 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 resi... | 36356320 |
| Fibroblast growth factor receptor 3 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of recombinant human FGFR3 V555M mutant using biotin-EQEDEPEGDYFEWLE-... | 36356320 |
| Fibroblast growth factor receptor 3 | IC50 | = | 7.2 | nM | 8.14 | Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate read... | 36356320 |
| Fibroblast growth factor receptor 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as subs... | 36356320 |
| Cytochrome P450 3A4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of human liver microsomes CYP3A4 using midazolam or testosterone as s... | 36356320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36356320 | 10.1021/acs.jmedchem.2c01366 | Fibroblast growth factor receptor 3 | 3 |
| 36356320 | 10.1021/acs.jmedchem.2c01366 | Unchecked | 3 |
| 36356320 | 10.1021/acs.jmedchem.2c01366 | ADMET | 2 |
| 36356320 | 10.1021/acs.jmedchem.2c01366 | No relevant target | 2 |
| 36356320 | 10.1021/acs.jmedchem.2c01366 | Fibroblast growth factor receptor 1 | 1 |
| 36356320 | 10.1021/acs.jmedchem.2c01366 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine