Compound Detail
CHEMBL3927099
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CN(Cc1ccccc1N(CCCCC(=O)O)S(C)(=O)=O)c1nc(Nc2ccc3c(c2)CCN3)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3927099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHVOZHLINNPOHR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
4.86
ALogP
8
HBA
3
HBD
127.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 6.7 | 6.7 | 201.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 177.0 | nM | 6.75 | Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (... | 27876318 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 201.0 | nM | 6.7 | 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 | Unchecked | 2 |
| 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