Compound Detail
CHEMBL3889916
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Cc1cc(Nc2cc[nH]n2)nc(C[C@]2(c3n[nH]c(=O)o3)CC[C@H](Oc3cccc(Cl)c3F)CC2)n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3889916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXIMOFOWQLPIJV-GUELYGRMSA-N |
| Parent Compound | CHEMBL3991464 |
| Active Moiety | CHEMBL3991464 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.9
MW (Da)
4.22
ALogP
8
HBA
3
HBD
134.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 0.18 | nM | 9.74 | Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli... | - |
| Aurora kinase B/Inner centromere protein | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP... | - |
Data from ChEMBL 36 via Core Engine