Compound Detail
CHEMBL4764405
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CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(c3ccccc3)C2)n1
Basic Information
| ChEMBL ID | CHEMBL4764405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEUJLDIYHBSSKB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
3.03
ALogP
5
HBA
2
HBD
107.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TAK1/TAB1 CHEMBL3038499 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TAK1/TAB1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein ... | 33859795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33859795 | 10.1021/acsmedchemlett.0c00547 | TAK1/TAB1 | 1 |
Data from ChEMBL 36 via Core Engine