Compound Detail
CHEMBL4449557
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CCc1cccc(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
Basic Information
| ChEMBL ID | CHEMBL4449557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGEIUFJVGHMGRR-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
5.25
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 9.22 | 8.9867 | 0.6 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 188.0 | nM | Mus musculus |
| Cmax | 629.0 | nM | Mus musculus |
| Cmax | 3060.0 | nM | Mus musculus |
| F | 90.3 | % | Mus musculus |
| F | 45.2 | % | Mus musculus |
| T1/2 | 3.9 | hr | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human TTK by TR-FRET assay | 33650861 |
| Dual specificity protein kinase TTK | IC50 | = | 0.6 | nM | 9.22 | TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified... | - |
| Dual specificity protein kinase TTK | IC50 | = | 0.9 | nM | 9.05 | Inhibition of full length TTK (unknown origin) using MBP-derived peptide as subs... | 34459599 |
| Dual specificity protein kinase TTK | IC50 | = | 0.9 | nM | 9.05 | Inhibition of full-length MPS1 (unknown origin) using fluorescein-labeled MBP-de... | 38095579 |
| Dual specificity protein kinase TTK | IC50 | = | 0.9 | nM | 9.05 | Inhibition of MPS1 (unknown origin) | 38795520 |
| Dual specificity protein kinase TTK | IC50 | = | 4.7 | nM | 8.33 | Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in ... | 35167750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31121430 | 10.1016/j.ejmech.2019.04.047 | ADMET | 8 |
| 35167750 | 10.1021/acs.jmedchem.1c01165 | Dual specificity protein kinase TTK | 2 |
| 38095579 | 10.1021/acs.jmedchem.3c00963 | Dual specificity protein kinase TTK | 2 |
| 34459599 | 10.1021/acs.jmedchem.1c00635 | Dual specificity protein kinase TTK | 1 |
| 35167750 | 10.1021/acs.jmedchem.1c01165 | Cyclin-G-associated kinase | 1 |
| 35167750 | 10.1021/acs.jmedchem.1c01165 | Serine/threonine-protein kinase 17B | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | Dual specificity protein kinase TTK | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | Dual specificity protein kinase TTK | 1 |
Data from ChEMBL 36 via Core Engine