Compound Detail
CHEMBL4125721
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1OC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4125721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTPONGADIMJWCG-QWHZDKJVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
2.88
ALogP
7
HBA
1
HBD
78.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | IC50 | 6.52 | 6.52 | 304.0 | 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 | = | 3.0 | nM | 8.52 | Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residu... | 28929759 |
| Mitogen-activated protein kinase kinase kinase 12 | IC50 | = | 304.0 | nM | 6.52 | 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 |
| 28929759 | 10.1021/acs.jmedchem.7b00843 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine