Compound Detail
CHEMBL4102577
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Basic Information
| ChEMBL ID | CHEMBL4102577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCPICLJEDXVPBB-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
6.09
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.17
EC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.17 | 7.3775 | 6.8 | 4 |
| A-431 CHEMBL614069 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| NCI-H1975 CHEMBL614348 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 6.8 | nM | 8.17 | Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues... | 28603991 |
| Epidermal growth factor receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re... | 28603991 |
| Epidermal growth factor receptor | IC50 | = | 93.0 | nM | 7.03 | Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ... | 28603991 |
| Epidermal growth factor receptor | IC50 | = | 223.0 | nM | 6.65 | Inhibition of human EGFR T790M/C797S/L858R triple mutant preincubated for 20 min... | 28603991 |
| A-431 | EC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human A431 cells harboring wild type EGFR ass... | 28603991 |
| NCI-H1975 | EC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 28603991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28603991 | 10.1021/acs.jmedchem.7b00316 | Epidermal growth factor receptor | 5 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | NCI-H1975 | 1 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine