Compound Detail
CHEMBL4581793
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4581793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPGJGJRXGBZPLW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.19
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.38
QED
1
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 | 8.6667 | 1.0 | 3 |
| HeLa CHEMBL399 | IC50 | 6.16 | 6.16 | 695.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 12.0 | % | Rattus norvegicus |
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) | 31121430 |
| Dual specificity protein kinase TTK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human MPS1 | 38095579 |
| Dual specificity protein kinase TTK | IC50 | = | 10.0 | nM | 8.0 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| HeLa | IC50 | = | 695.0 | nM | 6.16 | Antiproliferative activity against human HeLa cells after 96 hrs by crystal viol... | 32338514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32338514 | 10.1021/acs.jmedchem.9b02035 | ADMET | 4 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 2 |
| 31121430 | 10.1016/j.ejmech.2019.04.047 | Dual specificity protein kinase TTK | 1 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | HeLa | 1 |
| 38095579 | 10.1021/acs.jmedchem.3c00963 | Dual specificity protein kinase TTK | 1 |
Data from ChEMBL 36 via Core Engine