Compound Detail
CHEMBL5633661
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Basic Information
| ChEMBL ID | CHEMBL5633661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFPZHQLESGVWLH-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
3.50
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.67
Kd 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Kd | 6.62 | 6.62 | 240.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | Kd | 6.15 | 5.485 | 710.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.67 | 5.24 | 2160.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.58 | 4.58 | 26300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Kd | = | 240.0 | nM | 6.62 | Binding affinity to human partial length AURKB (D25 to A303 residues) expressed ... | 38199330 |
| Epidermal growth factor receptor | Kd | = | 710.0 | nM | 6.15 | Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mut... | 38199330 |
| Epidermal growth factor receptor | IC50 | = | 2160.0 | nM | 5.67 | Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF3 cells a... | 38199330 |
| Epidermal growth factor receptor | Kd | = | 15000.0 | nM | 4.82 | Binding affinity to wild type human EGFR partial length (R669 to V1011 residues)... | 38199330 |
| Epidermal growth factor receptor | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of EGFR (unknown origin) expressed in mouse BaF3 cells assessed as re... | 38199330 |
| A549 | IC50 | = | 26300.0 | nM | 4.58 | Anticancer activity against human A549 cells harboring KRAS mutant assessed as i... | 38199330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38199330 | 10.1016/j.bmcl.2024.129612 | Epidermal growth factor receptor | 4 |
| 38199330 | 10.1016/j.bmcl.2024.129612 | Aurora kinase B | 3 |
| 38199330 | 10.1016/j.bmcl.2024.129612 | Unchecked | 2 |
| 38199330 | 10.1016/j.bmcl.2024.129612 | Bone morphogenetic protein receptor type-2 | 1 |
| 38199330 | 10.1016/j.bmcl.2024.129612 | NCI-H1975 | 1 |
| 38199330 | 10.1016/j.bmcl.2024.129612 | A549 | 1 |
Data from ChEMBL 36 via Core Engine