Compound Detail
CHEMBL3092036
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Basic Information
| ChEMBL ID | CHEMBL3092036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAMVRRQCSVQBEQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.96
ALogP
7
HBA
2
HBD
71.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.2 | 5.2 | 6320.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 9.0 | nM | 8.05 | Inhibition of full-length Mps1 kinase (unknown origin) | 24183538 |
| Dual specificity protein kinase TTK | IC50 | = | 9.0 | nM | 8.05 | Inhibition of MPS1 (unknown origin) | 38795520 |
| HCT-116 | IC50 | = | 6320.0 | nM | 5.2 | Cytotoxicity against human HCT116 cells | 24183538 |
| HCT-116 | IC50 | = | 6320.0 | nM | 5.2 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 38795520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24183538 | 10.1016/j.bmcl.2013.10.008 | HCT-116 | 1 |
| 24183538 | 10.1016/j.bmcl.2013.10.008 | Dual specificity protein kinase TTK | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | Dual specificity protein kinase TTK | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine