Compound Detail
CHEMBL4449796
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL4449796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSNVICBSSPQZQX-WPPCIPCFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
982.1
MW (Da)
5.88
ALogP
14
HBA
5
HBD
217.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 10.7 | nM | 7.97 | Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in prese... | 32292541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292541 | 10.1021/acsmedchemlett.0c00096 | Unchecked | 2 |
| 32292541 | 10.1021/acsmedchemlett.0c00096 | Focal adhesion kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine