Compound Detail
CHEMBL250125
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CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL250125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWKAHABETZLDBG-AHKZPQOWSA-N |
3
Targets
6
Activities
2
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.23
ALogP
6
HBA
0
HBD
65.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
EC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 8.8 | 8.8 | 1.6 | 2 |
| Kinesin-like protein KIF11 CHEMBL4581 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 5.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF11 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of kinesin spindle protein by ATPase assay | 17766111 |
| Kinesin-like protein KIF11 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of kinesin spindle protein | 17804233 |
| Kinesin-like protein KIF11 | EC50 | = | 5.0 | nM | 8.3 | Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest... | 17766111 |
| A2780 | EC50 | = | 5.0 | nM | 8.3 | Mitotic arrest in human A2780 cells assessed as G2/M block after 16 hrs | 17804233 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of hERG expressed in HEK cells | 17766111 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of hERG expressed in HEK cells | 17804233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804233 | 10.1016/j.bmcl.2007.07.067 | Canis familiaris | 3 |
| 17766111 | 10.1016/j.bmcl.2007.07.074 | Kinesin-like protein KIF11 | 2 |
| 17804233 | 10.1016/j.bmcl.2007.07.067 | A2780 | 2 |
| 17804233 | 10.1016/j.bmcl.2007.07.067 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 17804233 | 10.1016/j.bmcl.2007.07.067 | Plasma | 2 |
| 17766111 | 10.1016/j.bmcl.2007.07.074 | No relevant target | 1 |
| 17766111 | 10.1016/j.bmcl.2007.07.074 | KB 3-1 | 1 |
| 17766111 | 10.1016/j.bmcl.2007.07.074 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17766111 | 10.1016/j.bmcl.2007.07.074 | A2780 | 1 |
| 17766111 | 10.1016/j.bmcl.2007.07.074 | Unchecked | 1 |
| 17804233 | 10.1016/j.bmcl.2007.07.067 | Kinesin-like protein KIF11 | 1 |
| 17804233 | 10.1016/j.bmcl.2007.07.067 | Unchecked | 1 |
| 17804233 | 10.1016/j.bmcl.2007.07.067 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine