Compound Detail
CHEMBL4226676
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Basic Information
| ChEMBL ID | CHEMBL4226676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPDCETIJRALGKS-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
5.60
ALogP
9
HBA
1
HBD
71.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.8 | 7.42 | 1.6 | 3 |
| Receptor tyrosine-protein kinase erbB-3 CHEMBL5838 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 7.53 | 7.53 | 29.4 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.3 | 5.3 | 4990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.6 | nM | 8.8 | Inhibition of wild type EGFR (unknown origin) using poly (Glu, Tyr) as substrate... | 29576272 |
| Receptor tyrosine-protein kinase erbB-3 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substr... | 29576272 |
| HCC827 | IC50 | = | 29.4 | nM | 7.53 | Antiproliferative activity against human HCC827 cells after 72 hrs by MTT assay | 29576272 |
| Epidermal growth factor receptor | IC50 | = | 104.0 | nM | 6.98 | Inhibition of EGFR L858R/T790M double mutant (unknown origin) using poly (Glu, T... | 29576272 |
| Epidermal growth factor receptor | IC50 | = | 331.0 | nM | 6.48 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (... | 29576272 |
| NCI-H1975 | IC50 | = | 4990.0 | nM | 5.3 | Antiproliferative activity against human NCI-H1975 cells after 72 hrs by MTT ass... | 29576272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29576272 | 10.1016/j.bmc.2018.03.025 | Epidermal growth factor receptor | 4 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | HCC827 | 3 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | Unchecked | 2 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | Receptor tyrosine-protein kinase erbB-3 | 1 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | A549 | 1 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | NCI-H1975 | 1 |
| 29576272 | 10.1016/j.bmc.2018.03.025 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine