Compound Detail
CHEMBL4788605
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COc1ccc(/C=N/NC(=O)c2cc3cc(Nc4cc(C)nc5c(OC)cccc45)ccc3[nH]2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4788605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJQLMTIWJPGQPZ-ROPCREHHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
6.57
ALogP
6
HBA
3
HBD
100.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| QGY-7703 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human QGY-7703 cells assessed as reduction in... | 32717483 |
| SMMC-7721 | IC50 | = | 730.0 | nM | 6.14 | Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... | 32717483 |
| HepG2 | IC50 | = | 1980.0 | nM | 5.7 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 32717483 |
| L02 | IC50 | = | 5230.0 | nM | 5.28 | Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... | 32717483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32717483 | 10.1016/j.ejmech.2020.112608 | HepG2 | 1 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | QGY-7703 | 1 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | SMMC-7721 | 1 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | L02 | 1 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | Nuclear receptor subfamily 4immunitygroup A member 1 | 1 |
Data from ChEMBL 36 via Core Engine