Compound Detail
CHEMBL181617
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Basic Information
| ChEMBL ID | CHEMBL181617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPLZGCKBBUBACR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.7
MW (Da)
4.79
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| PC-9 CHEMBL614102 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of poly(L-glutamic acid-L-tyrosine) phosphorylation by EGFR tyrosine ... | 15686928 |
| Epidermal growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incuba... | 32145644 |
| PC-9 | IC50 | = | 90.0 | nM | 7.05 | Growth inhibition of human PC-9 cells incubated for 5 days by SRB assay | 32145644 |
| NCI-H1975 | IC50 | = | 480.0 | nM | 6.32 | Growth inhibition of human NCI-H1975 cells incubated for 5 days by SRB assay | 32145644 |
| A549 | IC50 | = | 2060.0 | nM | 5.69 | Growth inhibition of human A549 cells incubated for 5 days by SRB assay | 32145644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32145644 | 10.1016/j.ejmech.2020.112185 | Epidermal growth factor receptor | 8 |
| 32145644 | 10.1016/j.ejmech.2020.112185 | A549 | 4 |
| 32145644 | 10.1016/j.ejmech.2020.112185 | NCI-H1975 | 3 |
| 32145644 | 10.1016/j.ejmech.2020.112185 | Calf thymus DNA | 3 |
| 15686928 | 10.1016/j.bmcl.2004.12.015 | Epidermal growth factor receptor | 1 |
| 32145644 | 10.1016/j.ejmech.2020.112185 | ADMET | 1 |
| 32145644 | 10.1016/j.ejmech.2020.112185 | PC-9 | 1 |
Data from ChEMBL 36 via Core Engine