Compound Detail
CHEMBL4555040
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Basic Information
| ChEMBL ID | CHEMBL4555040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFVOIPKDSOFMQO-HDJSIYSDSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
2.67
ALogP
8
HBA
2
HBD
94.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 9.5 | 8.5 | 0.3 | 2 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 49.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 0.3162 | nM | 9.5 | Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using... | 31851518 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 12.59 | nM | 7.9 | Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag... | 31851518 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 31.62 | nM | 7.5 | Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-in... | 31851518 |
| Dual specificity protein kinase TTK | IC50 | = | 39.81 | nM | 7.4 | Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human full-le... | 31851518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31851518 | 10.1021/acs.jmedchem.9b01684 | ADMET | 6 |
| 31851518 | 10.1021/acs.jmedchem.9b01684 | DNA-dependent protein kinase catalytic subunit | 2 |
| 31851518 | 10.1021/acs.jmedchem.9b01684 | No relevant target | 1 |
| 31851518 | 10.1021/acs.jmedchem.9b01684 | Dual specificity protein kinase TTK | 1 |
| 31851518 | 10.1021/acs.jmedchem.9b01684 | Macrophage colony-stimulating factor 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine