Compound Detail
CHEMBL4290023
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](C3CC(c5ccncc5F)=CN3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL4290023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDODESKSZMASHV-VVZBBUQCSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
4.09
ALogP
9
HBA
2
HBD
108.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.55 | 4.55 | 28100.0 | 1 |
| HMEC CHEMBL614734 | IC50 | 4.5 | 4.5 | 31500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 30265994 |
| HeLa | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 30265994 |
| MCF7 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 30265994 |
| HepG2 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 30265994 |
| Unchecked | IC50 | = | 19200.0 | nM | 4.72 | Cytotoxicity against human H8 cells after 48 hrs by MTT assay | 30265994 |
| L02 | IC50 | = | 19800.0 | nM | 4.7 | Cytotoxicity against human HL7702 cells after 48 hrs by MTT assay | 30265994 |
| MRC5 | IC50 | = | 28100.0 | nM | 4.55 | Cytotoxicity against human MRC5 cells after 48 hrs by MTT assay | 30265994 |
| HMEC | IC50 | = | 31500.0 | nM | 4.5 | Cytotoxicity against HMEC after 48 hrs by MTT assay | 30265994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30265994 | 10.1016/j.ejmech.2018.09.022 | HepG2 | 1 |
| 30265994 | 10.1016/j.ejmech.2018.09.022 | L02 | 1 |
| 30265994 | 10.1016/j.ejmech.2018.09.022 | HeLa | 1 |
| 30265994 | 10.1016/j.ejmech.2018.09.022 | Unchecked | 1 |
| 30265994 | 10.1016/j.ejmech.2018.09.022 | A549 | 1 |
| 30265994 | 10.1016/j.ejmech.2018.09.022 | MRC5 | 1 |
| 30265994 | 10.1016/j.ejmech.2018.09.022 | MCF7 | 1 |
| 30265994 | 10.1016/j.ejmech.2018.09.022 | HMEC | 1 |
Data from ChEMBL 36 via Core Engine