Compound Detail
CHEMBL4459080
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C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1
Basic Information
| ChEMBL ID | CHEMBL4459080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFSIKRRZGSHFGJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
3.06
ALogP
11
HBA
2
HBD
121.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Kd 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Kd | 8.74 | 7.795 | 1.8 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.84 | 6.84 | 143.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.53 | 5.53 | 2983.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Kd | = | 1.8 | nM | 8.74 | Binding affinity to partial length human EGFR L858R/T790M double mutant expresse... | 26882288 |
| Epidermal growth factor receptor | Kd | = | 140.0 | nM | 6.85 | Binding affinity to wild type partial length human EGFR expressed in bacterial s... | 26882288 |
| NCI-H1975 | IC50 | = | 143.0 | nM | 6.84 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... | 26882288 |
| A-431 | IC50 | = | 2983.0 | nM | 5.53 | Antiproliferative activity against human A431 cells expressing wild type EGFR by... | 26882288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26882288 | 10.1021/acs.jmedchem.5b00840 | Epidermal growth factor receptor | 2 |
| 26882288 | 10.1021/acs.jmedchem.5b00840 | Unchecked | 2 |
| 26882288 | 10.1021/acs.jmedchem.5b00840 | A-431 | 1 |
| 26882288 | 10.1021/acs.jmedchem.5b00840 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine