Compound Detail
CHEMBL4513701
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Basic Information
| ChEMBL ID | CHEMBL4513701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAPBUMXELNHUHE-NXHRWCDGSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
2.09
ALogP
10
HBA
2
HBD
115.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 9.4 | 8.6667 | 0.4 | 3 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 6.3 | 6.3 | 501.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 0.3981 | nM | 9.4 | Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using... | 31851518 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 0.398 | nM | 9.4 | DNAPK Enzyme Potency Assay (DNA-PK Enz): The inhibitory activity of compounds ag... | - |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 63.1 | nM | 7.2 | Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-in... | 31851518 |
| Dual specificity protein kinase TTK | IC50 | = | 501.0 | nM | 6.3 | Enzyme Assay: The inhibitory activity of compounds against AURKA, AURKB, JAK1, J... | - |
| Dual specificity protein kinase TTK | IC50 | = | 501.0 | nM | 6.3 | TTK Enzyme Assay: The inhibitory activity of compounds against TTK was determine... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31851518 | 10.1021/acs.jmedchem.9b01684 | ADMET | 3 |
| 31851518 | 10.1021/acs.jmedchem.9b01684 | DNA-dependent protein kinase catalytic subunit | 2 |
| 31851518 | 10.1021/acs.jmedchem.9b01684 | No relevant target | 2 |
| 31851518 | 10.1021/acs.jmedchem.9b01684 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine