Compound Detail
CHEMBL4873911
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COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3N(C)C2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL4873911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNSPFEJRLDJPIA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
2.82
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3353.42 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1374.4 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 17.0 | % | Macaca fascicularis |
| CL | 23.0 | % | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| F | 28.0 | % | Macaca fascicularis |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibition of phosphorylated FGFR2alpha in human KATO III stomach cancer cell li... | 34269576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34269576 | 10.1021/acs.jmedchem.1c00713 | ADMET | 10 |
| 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