Compound Detail
CHEMBL4645348
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
Cc1cc(-c2cnc3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nn23)ccc1C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL4645348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXVZWOFOVVORCS-CHOKWEPUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
4.36
ALogP
8
HBA
3
HBD
113.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 9.52 | 8.6767 | 0.3 | 3 |
| HT-29 CHEMBL384 | IC50 | 6.56 | 6.56 | 276.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 0.3 | nM | 9.52 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 0.5 | nM | 9.3 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 62.0 | nM | 7.21 | Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... | 32338514 |
| HT-29 | IC50 | = | 276.0 | nM | 6.56 | Antiproliferative activity against human HT-29 cells after 96 hrs by crystal vio... | 32338514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 3 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine