Compound Detail
CHEMBL4093766
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C=CC(=O)N1CC[C@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
Basic Information
| ChEMBL ID | CHEMBL4093766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBQLTEZUAMOROQ-FQEVSTJZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
2.56
ALogP
9
HBA
1
HBD
95.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.04
Kd 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.04 | 7.04 | 91.8 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | Kd | 6.72 | 6.72 | 190.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.12 | 6.12 | 762.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 91.8 | nM | 7.04 | Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R... | 28033579 |
| Dual specificity protein kinase TTK | Kd | = | 190.0 | nM | 6.72 | Binding affinity to wild-type human partial length TTK (N505 to V798 residues) e... | 33248853 |
| NCI-H1975 | IC50 | = | 762.0 | nM | 6.12 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 28033579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28033579 | 10.1016/j.ejmech.2016.12.006 | Epidermal growth factor receptor | 2 |
| 28033579 | 10.1016/j.ejmech.2016.12.006 | NCI-H1975 | 1 |
| 28033579 | 10.1016/j.ejmech.2016.12.006 | A-431 | 1 |
| 33248853 | 10.1016/j.ejmech.2020.113023 | Dual specificity protein kinase TTK | 1 |
Data from ChEMBL 36 via Core Engine