Compound Detail
CHEMBL191816
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Basic Information
| ChEMBL ID | CHEMBL191816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSYZWVWSPCLBNZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
3.71
ALogP
4
HBA
2
HBD
91.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 7.39 | 7.39 | 41.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.68 | 5.68 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Aurora kinase A | 15828847 |
| Aurora kinase A | IC50 | = | 41.0 | nM | 7.39 | Inhibition of aurora A kinase | 19320489 |
| HCT-116 | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferation activity against human colon cancer cell line (HCT116) | 15828847 |
| HCT-116 | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... | 19320489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828847 | 10.1021/jm049076m | Aurora kinase A | 1 |
| 15828847 | 10.1021/jm049076m | HCT-116 | 1 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase A | 1 |
| 19320489 | 10.1021/jm8012129 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine