Compound Detail
CHEMBL4453068
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Basic Information
| ChEMBL ID | CHEMBL4453068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRPLLYDQJIKGNT-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
303.3
MW (Da)
3.13
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.31 | 7.265 | 48.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 188.4 | 1 |
| KB CHEMBL398 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| SK-LU-1 CHEMBL614913 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 38.82 | ng.hr.mL-1 | Mus musculus |
| AUC | 60.36 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 48.7 | nM | 7.31 | Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insec... | 33062157 |
| Epidermal growth factor receptor | IC50 | = | 59.8 | nM | 7.22 | Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF st... | 33062157 |
| Unchecked | IC50 | = | 188.4 | nM | 6.72 | Inhibition of EGFRvIII mutant in human U87 cells assessed as phosphorylation aft... | 33062157 |
| KB | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human KB cells after 3 days by MTT assay | 30337229 |
| HepG2 | IC50 | = | 2840.0 | nM | 5.55 | Cytotoxicity against human HepG2 cells after 3 days by MTT assay | 30337229 |
| SK-LU-1 | IC50 | = | 3360.0 | nM | 5.47 | Cytotoxicity against human SK-LU-1 cells after 3 days by MTT assay | 30337229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062157 | 10.1021/acsmedchemlett.9b00599 | Unchecked | 5 |
| 33062157 | 10.1021/acsmedchemlett.9b00599 | ADMET | 4 |
| 30337229 | 10.1016/j.bmcl.2018.10.016 | KB | 3 |
| 30337229 | 10.1016/j.bmcl.2018.10.016 | HepG2 | 3 |
| 30337229 | 10.1016/j.bmcl.2018.10.016 | SK-LU-1 | 3 |
| 33062157 | 10.1021/acsmedchemlett.9b00599 | Epidermal growth factor receptor | 2 |
Data from ChEMBL 36 via Core Engine