Compound Detail
CHEMBL1089116
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Basic Information
| ChEMBL ID | CHEMBL1089116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZVVMRNEBRFYTL-UHFFFAOYSA-N |
8
Targets
8
Activities
2
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.76
ALogP
4
HBA
3
HBD
87.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| A549 CHEMBL392 | EC50 | 7.1 | 7.1 | 79.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 6.5 | 6.5 | 316.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.4 | 6.4 | 398.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 6.4 | 6.4 | 398.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 128.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B/Inner centromere protein | IC50 | = | 1.995 | nM | 8.7 | Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP f... | 20335034 |
| Aurora kinase B | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human Aurora B by rapid dilution method | 20420387 |
| A549 | EC50 | = | 79.0 | nM | 7.1 | Antiproliferative activity against human A549 cells after 6 to 7 days by celltit... | 20420387 |
| Insulin-like growth factor 1 receptor | IC50 | = | 158.0 | nM | 6.8 | Inhibition of IGF1R | 20420387 |
| Hepatocyte growth factor receptor | IC50 | = | 316.0 | nM | 6.5 | Inhibition of MET | 20420387 |
| Tyrosine-protein kinase Lyn | IC50 | = | 398.0 | nM | 6.4 | Inhibition of LYN | 20420387 |
| Rho-associated protein kinase 1 | IC50 | = | 398.0 | nM | 6.4 | Inhibition of ROCK1 | 20420387 |
| Aurora kinase A | IC50 | = | 631.0 | nM | 6.2 | Inhibition of human Aurora A | 20420387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20420387 | 10.1021/jm901870q | Unchecked | 8 |
| 20420387 | 10.1021/jm901870q | Aurora kinase B | 3 |
| 20420387 | 10.1021/jm901870q | Rattus norvegicus | 3 |
| 20420387 | 10.1021/jm901870q | A549 | 2 |
| 20335034 | 10.1016/j.bmcl.2010.02.091 | Aurora kinase B/Inner centromere protein | 1 |
| 20420387 | 10.1021/jm901870q | ADMET | 1 |
| 20420387 | 10.1021/jm901870q | Aurora kinase A | 1 |
| 20420387 | 10.1021/jm901870q | Insulin-like growth factor 1 receptor | 1 |
| 20420387 | 10.1021/jm901870q | Tyrosine-protein kinase Lyn | 1 |
| 20420387 | 10.1021/jm901870q | Hepatocyte growth factor receptor | 1 |
| 20420387 | 10.1021/jm901870q | Rho-associated protein kinase 1 | 1 |
| 20420387 | 10.1021/jm901870q | Cytochrome P450 2C9 | 1 |
| 20420387 | 10.1021/jm901870q | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine