Compound Detail
CHEMBL521949
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Basic Information
| ChEMBL ID | CHEMBL521949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLOQRRBPZHLSQE-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
449.9
MW (Da)
5.71
ALogP
6
HBA
4
HBD
99.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.0 | 6.3667 | 10.0 | 3 |
| HCT-116 CHEMBL394 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 10.0 | nM | 8.0 | Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21... | 19402633 |
| HCT-116 | IC50 | = | 870.0 | nM | 6.06 | Antiproliferative activity against human HCT116 cells after 4 days by celltiter ... | 19402633 |
| Aurora kinase A | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Aurora A in human HCT116 cells assessed as complete failure of cen... | 19402633 |
| Aurora kinase B | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of N-terminal flag-tagged Aurora B expressed in Escherichia coli BL21... | 19402633 |
| Cyclin-dependent kinase 2 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of CDK2/cyclin A | 19402633 |
| Aurora kinase A | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Aurora A in human HCT116 cells assessed as complete loss of phosph... | 19402633 |
| HT-29 | IC50 | = | 17000.0 | nM | 4.77 | Antiproliferative activity against human HT-29 cells after 4 days by celltiter a... | 19402633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19402633 | 10.1021/jm9000314 | Aurora kinase A | 5 |
| 19402633 | 10.1021/jm9000314 | Aurora kinase B | 3 |
| 19402633 | 10.1021/jm9000314 | Cyclin-dependent kinase 2 | 2 |
| 19402633 | 10.1021/jm9000314 | Unchecked | 2 |
| 19402633 | 10.1021/jm9000314 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 19402633 | 10.1021/jm9000314 | Epidermal growth factor receptor | 1 |
| 19402633 | 10.1021/jm9000314 | Ephrin type-B receptor 2 | 1 |
| 19402633 | 10.1021/jm9000314 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 19402633 | 10.1021/jm9000314 | Glycogen synthase kinase-3 beta | 1 |
| 19402633 | 10.1021/jm9000314 | Insulin receptor | 1 |
| 19402633 | 10.1021/jm9000314 | Mitogen-activated protein kinase 8 | 1 |
| 19402633 | 10.1021/jm9000314 | Tyrosine-protein kinase Lck | 1 |
| 19402633 | 10.1021/jm9000314 | Tyrosine-protein kinase ZAP-70 | 1 |
| 19402633 | 10.1021/jm9000314 | HT-29 | 1 |
| 19402633 | 10.1021/jm9000314 | Ribosomal protein S6 kinase beta-1 | 1 |
| 19402633 | 10.1021/jm9000314 | Platelet-derived growth factor receptor beta | 1 |
| 19402633 | 10.1021/jm9000314 | RAC-beta serine/threonine-protein kinase | 1 |
| 19402633 | 10.1021/jm9000314 | RAC-alpha serine/threonine-protein kinase | 1 |
| 19402633 | 10.1021/jm9000314 | RAC-gamma serine/threonine-protein kinase | 1 |
| 19402633 | 10.1021/jm9000314 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
Data from ChEMBL 36 via Core Engine