Compound Detail
CHEMBL4217441
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COc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL4217441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFWITXSEODKDCJ-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
578.0
MW (Da)
6.49
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.78
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 16640.0 | nM | 4.78 | Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay | 29103873 |
| HepG2 | IC50 | = | 17160.0 | nM | 4.76 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 29103873 |
| HeLa | IC50 | = | 26520.0 | nM | 4.58 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 29103873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29103873 | 10.1016/j.bmc.2017.10.027 | HepG2 | 40 |
| 29103873 | 10.1016/j.bmc.2017.10.027 | H22 | 9 |
| 29103873 | 10.1016/j.bmc.2017.10.027 | HeLa | 1 |
| 29103873 | 10.1016/j.bmc.2017.10.027 | MGC-803 | 1 |
| 29103873 | 10.1016/j.bmc.2017.10.027 | U-251 | 1 |
| 29103873 | 10.1016/j.bmc.2017.10.027 | SMMC-7721 | 1 |
| 29103873 | 10.1016/j.bmc.2017.10.027 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine