Compound Detail
CHEMBL3964756
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N=c1[nH]nc([C@]2(Cc3cccc(Nc4cc[nH]n4)n3)CC[C@@H](Oc3cccc(C(F)(F)F)c3F)CC2)o1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3964756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FANGKPWHJNTCJK-IGVGDGLPSA-N |
| Parent Compound | CHEMBL3990099 |
| Active Moiety | CHEMBL3990099 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
5.00
ALogP
7
HBA
4
HBD
128.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 2.8 | nM | 8.55 | Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli... | - |
Data from ChEMBL 36 via Core Engine