Compound Detail
CHEMBL5077230
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CCC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
Basic Information
| ChEMBL ID | CHEMBL5077230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFKCTLDDZSLLFR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
5.59
ALogP
8
HBA
3
HBD
107.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.04 | 7.765 | 9.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 9.06 | nM | 8.04 | Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 ... | 35167750 |
| Dual specificity protein kinase TTK | IC50 | = | 32.7 | nM | 7.49 | Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in ... | 35167750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35167750 | 10.1021/acs.jmedchem.1c01165 | Dual specificity protein kinase TTK | 2 |
| 35167750 | 10.1021/acs.jmedchem.1c01165 | Serine/threonine-protein kinase 17B | 1 |
Data from ChEMBL 36 via Core Engine