Compound Detail
CHEMBL3965256
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CCN(c1ncccc1CNc1nc(Nc2ccc(N3CCOCC3)c(Br)c2)ncc1C(F)(F)F)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL3965256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPFKLMTZBQTUDC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.5
MW (Da)
4.80
ALogP
9
HBA
2
HBD
112.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 0.51 | nM | 9.29 | Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (... | 27876318 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 19.5 | nM | 7.71 | Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expresse... | 27876318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27876318 | 10.1016/j.bmcl.2016.10.092 | Protein-tyrosine kinase 2-beta | 1 |
| 27876318 | 10.1016/j.bmcl.2016.10.092 | Focal adhesion kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine