Compound Detail
CHEMBL3733255
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COCC1(F)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(COC)C3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL3733255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEXYMFPXSXZJCA-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
2.85
ALogP
9
HBA
1
HBD
98.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 8.73 | 8.2175 | 1.9 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 1.85 | nM | 8.73 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 5.01 | nM | 8.3 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 7.87 | nM | 8.1 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 18.4 | nM | 7.74 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
Data from ChEMBL 36 via Core Engine