Compound Detail
CHEMBL3930923
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COc1cc(-c2cnn(CCN3CCN(C)CC3)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3930923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKTMLTZHDGOSNL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
4.63
ALogP
10
HBA
2
HBD
96.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 3.0 | nM | 8.52 | Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... | - |
| Dual specificity protein kinase TTK | IC50 | = | 3.0 | nM | 8.52 | Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... | - |
Data from ChEMBL 36 via Core Engine