Compound Detail
CHEMBL3909068
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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3909068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBIFOMKCIFTINW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
2.91
ALogP
8
HBA
1
HBD
119.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia... | 27774127 |
| Aurora kinase A | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali... | 27774127 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex... | 27774127 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex... | 27774127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774127 | 10.1021/acsmedchemlett.6b00209 | Aurora kinase A | 1 |
| 27774127 | 10.1021/acsmedchemlett.6b00209 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 27774127 | 10.1021/acsmedchemlett.6b00209 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 27774127 | 10.1021/acsmedchemlett.6b00209 | Aurora kinase B | 1 |
Data from ChEMBL 36 via Core Engine