Compound Detail
CHEMBL3732685
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C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@H](N4C[C@@H]5C[C@H]4CO5)C3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL3732685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPBORIUUEZZBBC-SZQBZPSPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
3.38
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 8.63 | 8.63 | 2.4 | 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 | = | 2.35 | nM | 8.63 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
Data from ChEMBL 36 via Core Engine