Compound Detail
CHEMBL3729389
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CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1(F)F
Basic Information
| ChEMBL ID | CHEMBL3729389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQZPOFKSWXHPNH-OLPBLLBXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
2.79
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 8.7 | 8.615 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 2.02 | nM | 8.7 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 2.96 | nM | 8.53 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
Data from ChEMBL 36 via Core Engine