Compound Detail
CHEMBL3736508
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Basic Information
| ChEMBL ID | CHEMBL3736508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUOQTGPAFKSIQB-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
3.47
ALogP
8
HBA
1
HBD
81.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.72
EC50 1 meas. best 5.17
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.72 | 6.89 | 19.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.05 | 6.05 | 882.0 | 1 |
| NCI-H1975 CHEMBL614348 | EC50 | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 620.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 19.0 | nM | 7.72 | Inhibition of human EGFR T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 ... | 26455919 |
| Epidermal growth factor receptor | Ki | = | 875.0 | nM | 6.06 | Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate pre... | 26455919 |
| Epidermal growth factor receptor | IC50 | = | 882.0 | nM | 6.05 | Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 h... | 26455919 |
| NCI-H1975 | EC50 | = | 6700.0 | nM | 5.17 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/L... | 26455919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26455919 | 10.1021/acs.jmedchem.5b01412 | Epidermal growth factor receptor | 4 |
| 26455919 | 10.1021/acs.jmedchem.5b01412 | Rattus norvegicus | 3 |
| 26455919 | 10.1021/acs.jmedchem.5b01412 | Liver microsome | 3 |
| 26455919 | 10.1021/acs.jmedchem.5b01412 | No relevant target | 2 |
| 26455919 | 10.1021/acs.jmedchem.5b01412 | NCI-H1975 | 1 |
| 26455919 | 10.1021/acs.jmedchem.5b01412 | Unchecked | 1 |
| 26455919 | 10.1021/acs.jmedchem.5b01412 | MDCK | 1 |
| 26455919 | 10.1021/acs.jmedchem.5b01412 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine