Compound Detail
CHEMBL523991
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Basic Information
| ChEMBL ID | CHEMBL523991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYURNHOEBWWJHI-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
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 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.22 | 7.01 | 6.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 6.0 | nM | 8.22 | Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21... | 19402633 |
| HCT-116 | IC50 | = | 850.0 | nM | 6.07 | Antiproliferative activity against human HCT116 cells after 4 days by celltiter ... | 19402633 |
| Aurora kinase B | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of N-terminal flag-tagged Aurora B expressed in Escherichia coli BL21... | 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 |
| HT-29 | IC50 | = | 7200.0 | nM | 5.14 | 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 | 4 |
| 19402633 | 10.1021/jm9000314 | Aurora kinase B | 3 |
| 19402633 | 10.1021/jm9000314 | Targeting protein for Xklp2 | 1 |
| 19402633 | 10.1021/jm9000314 | Unchecked | 1 |
| 19402633 | 10.1021/jm9000314 | HCT-116 | 1 |
| 19402633 | 10.1021/jm9000314 | HT-29 | 1 |
| 19402633 | 10.1021/jm9000314 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine