Compound Detail
CHEMBL5598395
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C[C@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5598395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUWWRSQCDUQDEZ-LCMBLOJZSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.0
MW (Da)
5.46
ALogP
7
HBA
3
HBD
112.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26.3 | uM.hr | Rattus norvegicus |
| AUC | 22.5 | uM.hr | Mus musculus |
| Cmax | 4350.0 | nM | Rattus norvegicus |
| Cmax | 5200.0 | nM | Mus musculus |
| F | 60.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 0.7 | nM | 9.15 | Inhibition of MPS1 (unknown origin) | 38795520 |
| CAL-51 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human CAL-51 cells assessed as reduction in c... | 38795520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38795520 | 10.1016/j.ejmech.2024.116504 | ADMET | 5 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | Dual specificity protein kinase TTK | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | CAL-51 | 1 |
Data from ChEMBL 36 via Core Engine