Compound Detail
CHEMBL4521278
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COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL4521278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKEXYGKEZUCKRG-SFHVURJKSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
2.69
ALogP
9
HBA
3
HBD
125.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.89 | 8.345 | 1.3 | 2 |
| CAL-51 CHEMBL1075411 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4850.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8986.56 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2530.0 | nM | Rattus norvegicus |
| Cmax | 9860.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 1.3 | nM | 8.89 | Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tag... | 30998356 |
| Dual specificity protein kinase TTK | IC50 | = | 16.0 | nM | 7.8 | Inhibition of TTK autophosphorylation in human CAL51 cells by radioimmuno-precip... | 30998356 |
| CAL-51 | IC50 | = | 37.0 | nM | 7.43 | Antiproliferative activity against human CAL51 cells assessed as reduction in ce... | 30998356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30998356 | 10.1021/acs.jmedchem.8b01869 | ADMET | 5 |
| 30998356 | 10.1021/acs.jmedchem.8b01869 | Dual specificity protein kinase TTK | 2 |
| 30998356 | 10.1021/acs.jmedchem.8b01869 | CAL-51 | 1 |
Data from ChEMBL 36 via Core Engine