Compound Detail
CHEMBL3718522
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Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC(F)(F)F)n2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3718522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYOZBTIIBZSJSL-ATCWAGBWSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
3.15
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 8.8 | 8.3 | 1.6 | 2 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | IC50 | 6.75 | 6.75 | 180.0 | 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 | = | 1.6 | nM | 8.8 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 16.0 | nM | 7.8 | Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residu... | 28929759 |
| Mitogen-activated protein kinase kinase kinase 12 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assess... | 28929759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28929759 | 10.1021/acs.jmedchem.7b00843 | Mitogen-activated protein kinase kinase kinase 12 | 2 |
Data from ChEMBL 36 via Core Engine