Compound Detail
CHEMBL3899046
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CN1Cc2ccccc2N(S(C)(=O)=O)CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c1n2
Basic Information
| ChEMBL ID | CHEMBL3899046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMFCBYNYXTWSRZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
4.71
ALogP
7
HBA
1
HBD
98.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 1.5 | nM | 8.82 | Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expresse... | 27876318 |
| Focal adhesion kinase 1 | IC50 | = | 8.6 | nM | 8.07 | Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (... | 27876318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27876318 | 10.1016/j.bmcl.2016.10.092 | ADMET | 3 |
| 27876318 | 10.1016/j.bmcl.2016.10.092 | No relevant target | 1 |
| 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 |
| 27876318 | 10.1016/j.bmcl.2016.10.092 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine