Compound Detail
CHEMBL4067373
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O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
Basic Information
| ChEMBL ID | CHEMBL4067373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHVYOQJAIUYUNV-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
577.1
MW (Da)
6.91
ALogP
8
HBA
2
HBD
103.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.43 | 6.425 | 373.7 | 2 |
| A549 CHEMBL392 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.51 | 5.51 | 3060.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.09 | 5.09 | 8060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... | 28236592 |
| Epidermal growth factor receptor | IC50 | = | 373.7 | nM | 6.43 | Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... | 28236592 |
| Epidermal growth factor receptor | IC50 | = | 379.7 | nM | 6.42 | Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... | 28236592 |
| A549 | IC50 | = | 920.0 | nM | 6.04 | Antiproliferative activity against human A549 cells harboring wild type EGFR aft... | 28236592 |
| NCI-H1975 | IC50 | = | 3060.0 | nM | 5.51 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 28236592 |
| L02 | IC50 | = | 5700.0 | nM | 5.24 | Antiproliferative activity against human HL7702 cells after 48 hrs by MTT assay | 28236592 |
| A-431 | IC50 | = | 8060.0 | nM | 5.09 | 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 | NCI-H1975 | 19 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | Epidermal growth factor receptor | 5 |
| 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 | HCC827 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | L02 | 1 |
Data from ChEMBL 36 via Core Engine