Compound Detail
CHEMBL5722989
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CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CC3)cc2)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5722989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLCXBDGNSAGPRB-QZTJIDSGSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
4.03
ALogP
6
HBA
3
HBD
82.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.6
Ki 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | Kd | 7.6 | 7.6 | 25.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.82 | 6.82 | 150.0 | 1 |
| Protein-tyrosine kinase 2-beta CHEMBL5469 | Ki | 6.01 | 6.01 | 970.0 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01167 | hr | Homo sapiens |
| T1/2 | 0.01167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | Kd | = | 25.0 | nM | 7.6 | Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Es... | 33497606 |
| Unchecked | Kd | = | 150.0 | nM | 6.82 | Binding affinity to human recombinant FAK P410G mutant (amino acids 410-689) exp... | 33497606 |
| Protein-tyrosine kinase 2-beta | Ki | = | 970.0 | nM | 6.01 | Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion e... | 33497606 |
| Focal adhesion kinase 1 | Ki | = | 7800.0 | nM | 5.11 | Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion ex... | 33497606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33497606 | 10.1016/j.chembiol.2021.01.003 | Unchecked | 28 |
| 33497606 | 10.1016/j.chembiol.2021.01.003 | Protein-tyrosine kinase 2-beta | 6 |
| 33497606 | 10.1016/j.chembiol.2021.01.003 | Focal adhesion kinase 1 | 3 |
Data from ChEMBL 36 via Core Engine