Compound Detail
CHEMBL206249
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Basic Information
| ChEMBL ID | CHEMBL206249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYUMIRJLHXWAGA-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.91
ALogP
3
HBA
2
HBD
55.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
EC50 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| A2780 CHEMBL614004 | EC50 | 8.07 | 8.07 | 8.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF11 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of KSP by ATPase assay | 16439122 |
| A2780 | EC50 | = | 8.5 | nM | 8.07 | Mitotic arrest in A2780 cells | 16439122 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6600.0 | nM | 5.18 | Inhibitory activity against human hERG receptor expressed in HEK cells | 16439122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16439122 | 10.1016/j.bmcl.2005.12.094 | Kinesin-like protein KIF11 | 1 |
| 16439122 | 10.1016/j.bmcl.2005.12.094 | A2780 | 1 |
| 16439122 | 10.1016/j.bmcl.2005.12.094 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine