Compound Detail
CHEMBL3731498
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CC(=O)N1C[C@@H]2CN(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3731498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXUARODLKLMPSW-ZFWWWQNUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
2.27
ALogP
7
HBA
1
HBD
97.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 8.75 | 8.75 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 1.76 | nM | 8.75 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
Data from ChEMBL 36 via Core Engine