Compound Detail
CHEMBL4634997
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Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C4(c5cc(F)ccc5O)CC4)nn23)ccc1C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL4634997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRHOHAZWMXBOFO-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
5.89
ALogP
6
HBA
3
HBD
91.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 9.22 | 8.9267 | 0.6 | 3 |
| HeLa CHEMBL399 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 45.0 | % | Rattus norvegicus |
| F | 81.0 | % | Canis lupus familiaris |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The human ... | - |
| Dual specificity protein kinase TTK | IC50 | = | 0.6 | nM | 9.22 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 0.9 | nM | 9.05 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 3.1 | nM | 8.51 | Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... | 32338514 |
| HeLa | IC50 | = | 4.6 | nM | 8.34 | 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