Compound Detail
CHEMBL4075103
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Basic Information
| ChEMBL ID | CHEMBL4075103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFQXUBZKUZBPCS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.59
ALogP
6
HBA
4
HBD
122.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.96 | 4.96 | 10960.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.68 | 4.68 | 20740.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.6 | 4.6 | 25040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 9.5 | nM | 8.02 | Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues... | 28291344 |
| NCI-H1975 | IC50 | = | 10960.0 | nM | 4.96 | Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... | 33640672 |
| A-431 | IC50 | = | 20740.0 | nM | 4.68 | Antiproliferative activity against human A-431 cells assessed as reduction in ce... | 33640672 |
| A549 | IC50 | = | 25040.0 | nM | 4.6 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 33640672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Epidermal growth factor receptor | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Unchecked | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | MDA-MB-231 | 1 |
| 33640672 | 10.1016/j.ejmech.2021.113300 | A549 | 1 |
| 33640672 | 10.1016/j.ejmech.2021.113300 | A-431 | 1 |
| 33640672 | 10.1016/j.ejmech.2021.113300 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine