Compound Detail
CHEMBL2163400
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Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H]([S+]([O-])C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL2163400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUKUYYRQJNMIEZ-ZPZSTKJISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
4.22
ALogP
9
HBA
3
HBD
126.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Kd 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Kd | 8.55 | 8.55 | 2.8 | 1 |
| Aurora kinase B CHEMBL2185 | Kd | 8.51 | 8.51 | 3.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.92 | 7.92 | 11.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Kd | = | 2.8 | nM | 8.55 | Binding affinity to Aurora kinase A catalytic domain by competition binding assa... | 22380736 |
| Aurora kinase B | Kd | = | 3.1 | nM | 8.51 | Binding affinity to Aurora kinase B catalytic domain by competition binding assa... | 22380736 |
| HCT-116 | IC50 | = | 3.4 | nM | 8.47 | Antiproliferative activity against human HCT116 cells after 72 hrs by BrdU-based... | 22380736 |
| Aurora kinase B | IC50 | = | 11.9 | nM | 7.92 | Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human... | 22380736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22380736 | 10.1021/jm201702g | Aurora kinase B | 2 |
| 22380736 | 10.1021/jm201702g | HCT-116 | 1 |
| 22380736 | 10.1021/jm201702g | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine