Compound Detail
CHEMBL4643612
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Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(CCc4ccccc4)cn23)ccc1C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL4643612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITEAZDFCHHPKPZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
5.75
ALogP
5
HBA
2
HBD
71.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.3 | 7.41 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 300.0 | nM | 6.52 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 2 |
Data from ChEMBL 36 via Core Engine