Compound Detail
CHEMBL5712053
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Cc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL5712053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFXLDXQJVJZUIS-RUZDIDTESA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.69
ALogP
6
HBA
2
HBD
99.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Ki 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Centromere-associated protein E CHEMBL5870 | IC50 | 8.43 | 6.78 | 3.7 | 2 |
| Centromere-associated protein E CHEMBL5870 | Ki | 8.38 | 8.355 | 4.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Centromere-associated protein E | IC50 | = | 3.7 | nM | 8.43 | Inhibition of microtubule-stimulated ATPase activity of C-terminal 6-his-tagged ... | 20167803 |
| Centromere-associated protein E | Ki | = | 4.2 | nM | 8.38 | Uncompetitive-like binding affinity to C-terminal 6-his-tagged CENP-E (2 to 340 ... | 20167803 |
| Centromere-associated protein E | Ki | = | 4.7 | nM | 8.33 | Uncompetitive binding affinity to microtubule-stimulated ATPase activity of C-te... | 20167803 |
| Centromere-associated protein E | IC50 | = | 7367.0 | nM | 5.13 | Inhibition of ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residu... | 20167803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20167803 | 10.1073/pnas.0915068107 | Centromere-associated protein E | 9 |
| 20167803 | 10.1073/pnas.0915068107 | HCC1954 | 2 |
| 20167803 | 10.1073/pnas.0915068107 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine