Compound Detail
CHEMBL400042
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Basic Information
| ChEMBL ID | CHEMBL400042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPIJRCIMCCBJAN-JXFKEZNVSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.50
ALogP
3
HBA
1
HBD
58.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.47
IC50 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| KB-V1 CHEMBL4296451 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
| A2780 CHEMBL614004 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 9.0 | 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 | = | 0.82 | nM | 9.09 | Inhibition of KSP by ATPase assay | 17761419 |
| KB-V1 | EC50 | = | 3.4 | nM | 8.47 | Mitotic arrest in Pgp overexpressing KBV1 cells | 17761419 |
| A2780 | EC50 | = | 38.0 | nM | 7.42 | Mitotic arrest in A2780 cells bearing mouse at 70 mg/kg after 22 hrs by phospho-... | 17761419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17761419 | 10.1016/j.bmcl.2007.07.046 | Canis familiaris | 4 |
| 17761419 | 10.1016/j.bmcl.2007.07.046 | A2780 | 2 |
| 17761419 | 10.1016/j.bmcl.2007.07.046 | Kinesin-like protein KIF11 | 1 |
| 17761419 | 10.1016/j.bmcl.2007.07.046 | KB-V1 | 1 |
| 17761419 | 10.1016/j.bmcl.2007.07.046 | Unchecked | 1 |
| 17761419 | 10.1016/j.bmcl.2007.07.046 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine