Compound Detail
CHEMBL4160381
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COc1cc(/C=C2\CN(C(=O)CCC(=O)O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4160381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBCKBBWMUCFAEM-LQGKIZFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
3.48
ALogP
9
HBA
1
HBD
130.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 17900.0 | nM | 4.75 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 29655083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29655083 | 10.1016/j.ejmech.2018.03.051 | NCI-H460 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | A549 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | NCI-H1650 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | NCI-H1975 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | L02 | 1 |
Data from ChEMBL 36 via Core Engine