Compound Detail
CHEMBL4094823
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O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
Basic Information
| ChEMBL ID | CHEMBL4094823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUYTYXOKIWZBIE-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.1
MW (Da)
6.98
ALogP
7
HBA
2
HBD
94.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.49 | 7.4 | 32.4 | 2 |
| HCC827 CHEMBL4296422 | IC50 | 5.64 | 5.64 | 2290.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.07 | 5.07 | 8450.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.88 | 4.88 | 13030.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.74 | 4.74 | 18250.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.5 | 4.5 | 31510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 32.35 | nM | 7.49 | Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... | 28236592 |
| Epidermal growth factor receptor | IC50 | = | 48.9 | nM | 7.31 | Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... | 28236592 |
| HCC827 | IC50 | = | 2290.0 | nM | 5.64 | Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... | 28236592 |
| A549 | IC50 | = | 8450.0 | nM | 5.07 | Antiproliferative activity against human A549 cells harboring wild type EGFR aft... | 28236592 |
| NCI-H1975 | IC50 | = | 13030.0 | nM | 4.88 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 28236592 |
| L02 | IC50 | = | 18250.0 | nM | 4.74 | Antiproliferative activity against human HL7702 cells after 48 hrs by MTT assay | 28236592 |
| A-431 | IC50 | = | 31510.0 | nM | 4.5 | Antiproliferative activity against EGFR over-expressing human A431 cells after 4... | 28236592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28236592 | 10.1016/j.bmcl.2017.02.023 | Epidermal growth factor receptor | 3 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | A549 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | A-431 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | NCI-H1975 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | HCC827 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | L02 | 1 |
Data from ChEMBL 36 via Core Engine