Compound Detail
CHEMBL390629
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Basic Information
| ChEMBL ID | CHEMBL390629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WELQTBDQZUFHMC-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.3
MW (Da)
2.99
ALogP
2
HBA
2
HBD
72.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.27
Ki 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.27 | 7.33 | 5.4 | 2 |
| Kinesin-like protein KIF11 CHEMBL4581 | Ki | 8.21 | 8.18 | 6.2 | 2 |
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.74 | 6.74 | 181.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 33164.72 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 5.4 | nM | 8.27 | Antiproliferative activity against human HCT116 with KSP D130V mutant after 72 h... | 17725339 |
| Kinesin-like protein KIF11 | Ki | = | 6.2 | nM | 8.21 | Inhibition of human KSP motor domain by ATPase assay | 17725339 |
| Kinesin-like protein KIF11 | Ki | = | 7.0 | nM | 8.15 | Inhibition of KSP D130V mutant by ATPase assay | 17725339 |
| Kinesin-like protein KIF11 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human KSP motor domain by ATPase assay | 17725339 |
| SK-OV-3 | IC50 | = | 162.0 | nM | 6.79 | Antiproliferative activity against human SKOV3 cells after 72 hrs | 17725339 |
| COLO 205 | IC50 | = | 181.0 | nM | 6.74 | Antiproliferative activity against human Colo205 cells after 72 hrs | 17725339 |
| HCT-116 | IC50 | = | 403.0 | nM | 6.39 | Antiproliferative activity against human HCT116 cells after 72 hrs | 17725339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17725339 | 10.1021/jm070435y | HCT-116 | 4 |
| 17725339 | 10.1021/jm070435y | Kinesin-like protein KIF11 | 3 |
| 17725339 | 10.1021/jm070435y | Mus musculus | 3 |
| 17725339 | 10.1021/jm070435y | SK-OV-3 | 1 |
| 17725339 | 10.1021/jm070435y | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine