Compound Detail
CHEMBL4585148
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Basic Information
| ChEMBL ID | CHEMBL4585148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MECVZQUPJAELHS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
3.73
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 9.0 | 8.945 | 1.0 | 2 |
| CAL-51 CHEMBL1075411 | IC50 | 6.3 | 6.3 | 497.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MPS1 (unknown origin) | 38795520 |
| Dual specificity protein kinase TTK | IC50 | = | 1.3 | nM | 8.89 | Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tag... | 30998356 |
| CAL-51 | IC50 | = | 497.0 | nM | 6.3 | Antiproliferative activity against human CAL51 cells assessed as reduction in ce... | 30998356 |
| CAL-51 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human CAL-51 cells assessed as reduction in c... | 38795520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30998356 | 10.1021/acs.jmedchem.8b01869 | CAL-51 | 1 |
| 30998356 | 10.1021/acs.jmedchem.8b01869 | Dual specificity protein kinase TTK | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | Dual specificity protein kinase TTK | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | CAL-51 | 1 |
Data from ChEMBL 36 via Core Engine