Compound Detail
CHEMBL4293402
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(-c6ccccc6)ccc5s3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL4293402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWHRMRXZSAIMMV-MSQCTABJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
6.48
ALogP
9
HBA
1
HBD
96.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.32 | 4.32 | 47600.0 | 1 |
| HMEC CHEMBL614734 | IC50 | 4.27 | 4.27 | 54100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 30265994 |
| HepG2 | IC50 | = | 15300.0 | nM | 4.82 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 30265994 |
| L02 | IC50 | = | 18600.0 | nM | 4.73 | Cytotoxicity against human HL7702 cells after 48 hrs by MTT assay | 30265994 |
| HeLa | IC50 | = | 22500.0 | nM | 4.65 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 30265994 |
| MRC5 | IC50 | = | 35600.0 | nM | 4.45 | Cytotoxicity against human MRC5 cells after 48 hrs by MTT assay | 30265994 |
| Unchecked | IC50 | = | 47600.0 | nM | 4.32 | Cytotoxicity against human H8 cells after 48 hrs by MTT assay | 30265994 |
| HMEC | IC50 | = | 54100.0 | nM | 4.27 | 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