Compound Detail
CHEMBL3729613
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Cn1ccnc1N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
Basic Information
| ChEMBL ID | CHEMBL3729613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVGYBIXAAHYIHK-GEGCLIBWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
2.90
ALogP
9
HBA
1
HBD
98.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 9.51 | 9.51 | 0.3 | 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 | = | 0.31 | nM | 9.51 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
Data from ChEMBL 36 via Core Engine