Compound Detail
CHEMBL385049
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COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL385049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KALSMXLQRKFVPO-GOSISDBHSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
3.79
ALogP
9
HBA
4
HBD
137.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| SW-620 CHEMBL612262 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 63.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Ki | = | 1.0 | nM | 9.0 | Inhibition of human recombinant Aurora B | 17373783 |
| SW-620 | Ki | = | 42.0 | nM | 7.38 | inhibition of histone-H3 phosphorylation following 24 hr incubation in SW620 tum... | 17373783 |
| Aurora kinase A | Ki | = | 94.0 | nM | 7.03 | Inhibition of human recombinant Aurora A | 17373783 |
| ADMET | IC50 | = | 7500.0 | nM | 5.12 | P450 isoforms 3A4 | 17373783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17373783 | 10.1021/jm061335f | ADMET | 4 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 17373783 | 10.1021/jm061335f | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17373783 | 10.1021/jm061335f | Aurora kinase B | 1 |
| 17373783 | 10.1021/jm061335f | Aurora kinase A | 1 |
| 17373783 | 10.1021/jm061335f | No relevant target | 1 |
| 17373783 | 10.1021/jm061335f | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine