Compound Detail
CHEMBL3728682
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CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL3728682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNOGQGIHAFAUBK-UNWPMLMHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.51
ALogP
8
HBA
1
HBD
99.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 8.71 | 8.1 | 1.9 | 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 | = | 1.93 | nM | 8.71 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 32.5 | nM | 7.49 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
Data from ChEMBL 36 via Core Engine