Compound Detail
CHEMBL4857210
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CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4857210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZFRLXSVKCBWHB-OYRHEFFESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
3.61
ALogP
9
HBA
2
HBD
104.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Kd 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Kd | 9.15 | 9.15 | 0.7 | 2 |
| COLO 205 CHEMBL614561 | IC50 | 6.1 | 6.1 | 800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Kd | = | 0.71 | nM | 9.15 | Binding affinity to wild-type human partial length TTK (N505 to V798 residues) e... | 33248853 |
| Dual specificity protein kinase TTK | Kd | = | 0.7 | nM | 9.15 | Binding affinity to human TTK expressed in bacterial expression system assessed ... | 35084180 |
| COLO 205 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative against human COLO 205 cells assessed as cell viability after ... | 35084180 |
| COLO 205 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human COLO 205 cells assessed as reduction in... | 38795520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33248853 | 10.1016/j.ejmech.2020.113023 | Dual specificity protein kinase TTK | 1 |
| 35084180 | 10.1021/acs.jmedchem.1c01768 | COLO 205 | 1 |
| 35084180 | 10.1021/acs.jmedchem.1c01768 | Dual specificity protein kinase TTK | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine