Compound Detail
CHEMBL4632416
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C=C(c1ccc(OC)c(F)c1)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Basic Information
| ChEMBL ID | CHEMBL4632416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBNSSPSUNYWQLD-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
6.17
ALogP
6
HBA
2
HBD
80.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 9.2367 | 0.3 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| HeLa CHEMBL399 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 56.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 33.0 | % | Rattus norvegicus |
| F | 1.4 | % | Canis lupus familiaris |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| T1/2 | 0.84 | hr | Canis lupus familiaris |
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 MPS1 in human HeLa cells assessed as reduction in spindle assembly... | 32338514 |
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The human ... | - |
| 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 | = | 1.3 | nM | 8.89 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| HeLa | IC50 | = | 67.0 | nM | 7.17 | 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 | 13 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 3 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine