Compound Detail
CHEMBL1243326
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CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL1243326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZICJKNDYKNBTO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
6.87
ALogP
8
HBA
2
HBD
97.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
EC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Aurora kinase B CHEMBL2185 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Aurora kinase A/Targeting protein for Xklp2 CHEMBL3883304 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 20.0 | ng/ml | Mus musculus |
| Fu | 2.5 | ng/ml | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Aurora B by HTRF assay | 20684549 |
| Aurora kinase B | EC50 | = | 24.0 | nM | 7.62 | Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA lev... | 20684549 |
| Aurora kinase A/Targeting protein for Xklp2 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Aurora A/TPX2 (1-43) by HTRF assay | 20684549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684549 | 10.1021/jm100394y | Aurora kinase B | 5 |
| 20684549 | 10.1021/jm100394y | Plasma | 5 |
| 20684549 | 10.1021/jm100394y | Mus musculus | 2 |
| 20684549 | 10.1021/jm100394y | Epidermal growth factor receptor | 1 |
| 20684549 | 10.1021/jm100394y | Cyclin-dependent kinase 5 | 1 |
| 20684549 | 10.1021/jm100394y | Serine/threonine-protein kinase PLK1 | 1 |
| 20684549 | 10.1021/jm100394y | Mitogen-activated protein kinase 9 | 1 |
| 20684549 | 10.1021/jm100394y | Tyrosine-protein kinase BTK | 1 |
| 20684549 | 10.1021/jm100394y | Tyrosine-protein kinase JAK3 | 1 |
| 20684549 | 10.1021/jm100394y | Tyrosine-protein kinase JAK2 | 1 |
| 20684549 | 10.1021/jm100394y | Tyrosine-protein kinase ZAP-70 | 1 |
| 20684549 | 10.1021/jm100394y | Insulin-like growth factor 1 receptor | 1 |
| 20684549 | 10.1021/jm100394y | Ephrin type-B receptor 4 | 1 |
| 20684549 | 10.1021/jm100394y | Ribosomal protein S6 kinase beta-1 | 1 |
| 20684549 | 10.1021/jm100394y | Aurora kinase A/Targeting protein for Xklp2 | 1 |
| 20684549 | 10.1021/jm100394y | HeLa | 1 |
| 20684549 | 10.1021/jm100394y | Aurora kinase A | 1 |
| 20684549 | 10.1021/jm100394y | Ribosomal protein S6 kinase alpha-5 | 1 |
| 20684549 | 10.1021/jm100394y | RAC-beta serine/threonine-protein kinase | 1 |
| 20684549 | 10.1021/jm100394y | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine