Compound Detail
CHEMBL3422104
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CC(C)CNc1nc(-c2cccc3ncccc23)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
Basic Information
| ChEMBL ID | CHEMBL3422104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDYKTGNHXNTATG-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.57
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 9.0 | 8.6833 | 1.0 | 3 |
| Macrophage-expressed gene 1 protein CHEMBL5465262 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human TTK | 25763473 |
| Dual specificity protein kinase TTK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of full length recombinant human N-terminal GST-tagged TTK using biot... | 27335255 |
| Dual specificity protein kinase TTK | IC50 | = | 9.0 | nM | 8.05 | Inhibition of MPS1 (unknown origin) | 31121430 |
| Macrophage-expressed gene 1 protein | IC50 | = | 9.0 | nM | 8.05 | Inhibition of mouse MPS1 | 38095579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 25763473 | 10.1021/jm501740a | Dual specificity protein kinase TTK | 1 |
| 27335255 | 10.1016/j.bmcl.2016.06.021 | Dual specificity protein kinase TTK | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 31121430 | 10.1016/j.ejmech.2019.04.047 | Dual specificity protein kinase TTK | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38095579 | 10.1021/acs.jmedchem.3c00963 | Macrophage-expressed gene 1 protein | 1 |
Data from ChEMBL 36 via Core Engine